From d5dccc2d23ae7607c45260406d302f959fd17c38 Mon Sep 17 00:00:00 2001 From: KristinaGomoryova Date: Mon, 9 Sep 2024 16:28:01 +0200 Subject: [PATCH 1/8] findRecalSeries wrapper --- tools/mfassignr/help.xml | 42 ++++++++++++--- tools/mfassignr/macros.xml | 22 +++++++- tools/mfassignr/mfassignr_findRecalSeries.xml | 53 +++++++++++++++++++ 3 files changed, 108 insertions(+), 9 deletions(-) create mode 100644 tools/mfassignr/mfassignr_findRecalSeries.xml diff --git a/tools/mfassignr/help.xml b/tools/mfassignr/help.xml index cb80ad2ff..fb8588d3f 100644 --- a/tools/mfassignr/help.xml +++ b/tools/mfassignr/help.xml @@ -32,9 +32,10 @@ The recommended workflow how to run the MFAssignR package is as follows: (3) Use IsoFiltR() to identify potential 13C and 34S isotope masses. (4) Using the S/N threshold, and the two data frames output from IsoFiltR(), run MFAssignCHO() to assign MF with C, H, and O to assess the mass accuracy. (5) Use RecalList() to generate a list of the potential recalibrant series. -(6) After choosing recalibrant series, use Recal() to recalibrate the mass lists. -(7) Assign MF to the recalibrated mass list using MFAssign(). -(8) Check the output plots from MFAssign() to evaluate the quality of the assignments. +(6) Choose the most suitable recalibrant series using FindRecalSeries(). +(7) After choosing recalibrant series, use Recal() to recalibrate the mass lists. +(8) Assign MF to the recalibrated mass list using MFAssign(). +(9) Check the output plots from MFAssign() to evaluate the quality of the assignments. For detailed documentation on the individual steps please see the individual tool wrappers. @@ -49,8 +50,8 @@ KMDnoise is a Kendrick Mass Defect (KMD) approach for the noise estimation. It s Output: -- noise estimate - (this noise level can then be multiplied by the user chosen value (3, 6, 10) in order to set the signal to noise cut for formula assignment.) -- KMD plot - bounds of the noise estimation area are highlighted in red +- noise estimate - this noise level can then be multiplied by the user chosen value (3, 6, 10) in order to set the signal to noise cut for formula assignment. +- KMD plot - bounds of the noise estimation area are highlighted in red. @@ -64,7 +65,7 @@ HistNoise function creates a histogram using natural log of the intensity, which Output: - noise estimate - this noise level can then be multiplied by the user chosen value in order to set the signal to noise cut for formula assignment -- Histogram - shows where the cut is being applied123 +- Histogram - shows where the cut is being applied @@ -118,7 +119,7 @@ Output: MFAssignR - RecalList ============================= -This tool is the fifth step of the MFAssignR workflow (MFAssignCHO -> RecalList -> Recal) +This tool is the fifth step of the MFAssignR workflow (MFAssignCHO -> RecalList -> FindRecalSeries) RecalList() function identifies the homologous series that could be used for recalibration. On the input, there is the output from MFAssign() or MFAssignCHO() functions. It returns a dataframe that contains the CH2 homologous series that contain more than 3 members. @@ -127,11 +128,36 @@ Output: - Dataframe that contains the CH2 homologous series that contain more than 3 members. + +MFAssignR - FindRecalSeries +============================= + +This tool is the sixth step of the MFAssignR workflow (RecalList -> FindRecalSeries -> Recal) + +This function takes on input the CH2 homologous recalibration series, which are provided by the RecalList function and tries to find the most suitable series combination for recalibration based on the following criteria: + +(1) Series should cover the full mass spectral range, +(2) Series should be optimally long and combined have a “Tall Peak” at least every 100 m/z, +(3) Abundance score: the higher, the better, +(4) Peak score: the closer to 0, the better, +(5) Peak Distance: the closer to 1, the better, +(6) Series Score: the closer to this value, the better. + +The recal function can take up to 10 series - due to the size of the search space when looking for combinations of 10 elements, a pre-filtering is done: only the series which have Abundance score > 100 are considered and the one having Peak Distance < 2. + +Combinations of 5 series are assembled, scores are computed for other metrics (in case of Peak proximity and Peak +distance, an inverted score is computed) and these are summed. Finally, either a series of the size of combination or top 10 unique series having the highest score are outputted. + +Output: + +- Dataframe of n or 10 most suitable recalibrant series. + + MFAssignR - Recal ============================= -This tool is the sixth step of the MFAssignR workflow (RecalList -> Recal -> MFAssign) +This tool is the seventh step of the MFAssignR workflow (FindRecalSeries -> Recal -> MFAssign) Recal() function recalibrates the 'Mono' and 'Iso' outputs from the IsoFiltR() function and prepares a dataframe containing chose recalibrants. Also it outputs a plot for the qualitative assessment of recalibrants. The input to the function is output from MFAssign() or MFAssignCHO(). diff --git a/tools/mfassignr/macros.xml b/tools/mfassignr/macros.xml index a8920e439..e0dcfa605 100644 --- a/tools/mfassignr/macros.xml +++ b/tools/mfassignr/macros.xml @@ -96,6 +96,26 @@ help= "Upper limit of molecular mass to be assigned."/> + + + + + + + + + + + @@ -104,7 +124,7 @@ + help= "Isopeaks data frame, the Mono output from IsoFiltR"/> + Selects most suitable series for recalibration + + macros.xml + help.xml + + + topic_3172 + + + operation_3627 + + + + + + + + + + + + + + + + + + + + + @FINDRECALSERIES_HELP@ + + @GENERAL_HELP@ + + + From dc7fd204f852cc61960754818760dc76073eecd8 Mon Sep 17 00:00:00 2001 From: KristinaGomoryova Date: Mon, 9 Sep 2024 16:28:38 +0200 Subject: [PATCH 2/8] function renamed to FindRecalSeries --- tools/mfassignr/mfassignr_findRecalSeries.xml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/mfassignr/mfassignr_findRecalSeries.xml b/tools/mfassignr/mfassignr_findRecalSeries.xml index dfbb8df3e..2690a6ad9 100644 --- a/tools/mfassignr/mfassignr_findRecalSeries.xml +++ b/tools/mfassignr/mfassignr_findRecalSeries.xml @@ -21,7 +21,7 @@ Date: Tue, 10 Sep 2024 09:22:54 +0200 Subject: [PATCH 3/8] lines throwing an error deleted --- tools/mfassignr/help.xml | 2 -- 1 file changed, 2 deletions(-) diff --git a/tools/mfassignr/help.xml b/tools/mfassignr/help.xml index fb8588d3f..51209ebd4 100644 --- a/tools/mfassignr/help.xml +++ b/tools/mfassignr/help.xml @@ -143,8 +143,6 @@ This function takes on input the CH2 homologous recalibration series, which are (5) Peak Distance: the closer to 1, the better, (6) Series Score: the closer to this value, the better. -The recal function can take up to 10 series - due to the size of the search space when looking for combinations of 10 elements, a pre-filtering is done: only the series which have Abundance score > 100 are considered and the one having Peak Distance < 2. - Combinations of 5 series are assembled, scores are computed for other metrics (in case of Peak proximity and Peak distance, an inverted score is computed) and these are summed. Finally, either a series of the size of combination or top 10 unique series having the highest score are outputted. From ee7991cf0550baf55f65cce169a97869404ff748 Mon Sep 17 00:00:00 2001 From: KristinaGomoryova Date: Tue, 10 Sep 2024 09:24:01 +0200 Subject: [PATCH 4/8] help macro imported --- tools/mfassignr/mfassignr_isofiltr.xml | 1 + 1 file changed, 1 insertion(+) diff --git a/tools/mfassignr/mfassignr_isofiltr.xml b/tools/mfassignr/mfassignr_isofiltr.xml index b5e7a197c..51fe850ce 100644 --- a/tools/mfassignr/mfassignr_isofiltr.xml +++ b/tools/mfassignr/mfassignr_isofiltr.xml @@ -2,6 +2,7 @@ Separates likely isotopic masses from monoisotopic masses in a mass list macros.xml + help.xml topic_3172 From 9d7c4b29528985bb192af72e231622362bcda5aa Mon Sep 17 00:00:00 2001 From: KristinaGomoryova Date: Thu, 12 Sep 2024 14:18:24 +0200 Subject: [PATCH 5/8] find_recal_series galaxy wrapper and tests for other functions updated --- tools/mfassignr/macros.xml | 4 +- tools/mfassignr/mfassignr_findRecalSeries.xml | 19 +- tools/mfassignr/mfassignr_recal.xml | 4 +- tools/mfassignr/mfassignr_recallist.xml | 2 +- .../findrecalseries/selected_series.tabular | 6 + .../test-data/recal/recalibrants.tabular | 1497 +++++++++-------- .../test-data/recallist/recal_series.tabular | 102 +- 7 files changed, 898 insertions(+), 736 deletions(-) create mode 100644 tools/mfassignr/test-data/findrecalseries/selected_series.tabular diff --git a/tools/mfassignr/macros.xml b/tools/mfassignr/macros.xml index e0dcfa605..4a2c6724b 100644 --- a/tools/mfassignr/macros.xml +++ b/tools/mfassignr/macros.xml @@ -1,5 +1,5 @@ - 1.0.3 + 1.1.1 r-mfassignr @@ -111,7 +111,7 @@ help= "A threshold for the peak distance parameter. The closer this value is to 1, the better."/> - diff --git a/tools/mfassignr/mfassignr_findRecalSeries.xml b/tools/mfassignr/mfassignr_findRecalSeries.xml index 2690a6ad9..3a6b15242 100644 --- a/tools/mfassignr/mfassignr_findRecalSeries.xml +++ b/tools/mfassignr/mfassignr_findRecalSeries.xml @@ -1,4 +1,4 @@ - + Selects most suitable series for recalibration macros.xml @@ -15,11 +15,13 @@ dplyr::rename(Series = series) - write.table(final_series, file="$final_series", sep="\t", row.names=FALSE) + write.table(result, file="$final_series", sep="\t", row.names=FALSE) ]]> @@ -42,7 +44,16 @@ - + + + + + + + + + + @FINDRECALSERIES_HELP@ diff --git a/tools/mfassignr/mfassignr_recal.xml b/tools/mfassignr/mfassignr_recal.xml index cdebd1b63..e5588a272 100644 --- a/tools/mfassignr/mfassignr_recal.xml +++ b/tools/mfassignr/mfassignr_recal.xml @@ -86,8 +86,8 @@ - - + + - + diff --git a/tools/mfassignr/test-data/findrecalseries/selected_series.tabular b/tools/mfassignr/test-data/findrecalseries/selected_series.tabular new file mode 100644 index 000000000..f236e8e93 --- /dev/null +++ b/tools/mfassignr/test-data/findrecalseries/selected_series.tabular @@ -0,0 +1,6 @@ +"Series" "total_abundance" "total_series_length" "peak_proximity" "peak_distance_proximity" "series_id" "sum_score" +"O_H_7" 437.136255030871 504.562 129.612788237483 2723.59808058946 "O_H_7 O2_H_6 O2_H_11" 3794.90912385781 +"O2_H_6" 437.136255030871 504.562 129.612788237483 2723.59808058946 "O_H_7 O2_H_6 O2_H_11" 3794.90912385781 +"O2_H_11" 437.136255030871 504.562 129.612788237483 2723.59808058946 "O_H_7 O2_H_6 O2_H_11" 3794.90912385781 +"O4_H_11" 943.304144088114 392.438 134.36084248065 1826.47532994759 "O2_H_6 O2_H_11 O4_H_11" 3296.57831651636 +"O3_H_12" 330.037060987448 364.407 135.12153276257 1826.47538570915 "O2_H_6 O2_H_11 O3_H_12" 2656.04097945917 diff --git a/tools/mfassignr/test-data/recal/recalibrants.tabular b/tools/mfassignr/test-data/recal/recalibrants.tabular index 761eacde3..2e83121fe 100644 --- a/tools/mfassignr/test-data/recal/recalibrants.tabular +++ b/tools/mfassignr/test-data/recal/recalibrants.tabular @@ -1,677 +1,822 @@ "abundance" "exp_mass" "theor_mass" "recal_err" "orig_err" -115.054231533359 "C9H6" 115.05422664356 0.728984639913248 0.0424999510570841 -117.069572629504 "C9H8" 117.06987670736 3.36888732269624 2.59740476844203 -117.069742846604 "C9H8" 117.06987670736 1.91490980541242 1.14342612941356 -117.070083035453 "C9H8" 117.06987670736 0.990949465277487 1.76243538306623 -119.049041072813 "C8H6O" 119.04914126586 1.61309474232647 0.841610833463941 -119.085478343665 "C9H10" 119.08552677116 1.17814571129887 0.406661466893596 -121.028406955477 "C7H4O2" 121.02840582436 0.762138685010039 0.00934588037431393 -121.028559025627 "C7H4O2" 121.02840582436 0.494343474380556 1.2658290090465 -121.028559025773 "C7H4O2" 121.02840582436 0.49434468072811 1.26583021539405 -121.064480614559 "C8H8O" 121.06479132966 3.33800169223651 2.56651911411759 -121.064772496781 "C8H8O" 121.06479132966 0.927044769004804 0.155560330847126 -121.064839051124 "C8H8O" 121.06479132966 0.377303668240503 0.394181194019159 -121.101133005817 "C9H12" 121.10117683496 1.13340597227909 0.361921693424699 -123.044127955122 "C7H6O2" 123.04405588816 0.185784534949134 0.585700475091766 -123.044311353059 "C7H6O2" 123.04405588816 1.30472058698086 2.07620674688039 -123.044312115776 "C7H6O2" 123.04405588816 1.31091931316403 2.08240547779882 -123.08040073282 "C8H10O" 123.08044139346 1.10184255966829 0.330358256357986 -123.080583711079 "C8H10O" 123.08044139346 0.384812149861727 1.15629760003515 -123.080584214953 "C8H10O" 123.08044139346 0.38890600589622 1.16039145930252 -123.116871592357 "C9H14" 123.11682689876 0.408467059606618 0.363017778564131 -125.059595214589 "C7H8O2" 125.05970595196 1.65695989747293 0.885476022511153 -125.059596220818 "C7H8O2" 125.05970595196 1.64891391487979 0.87743003366822 -125.059782634153 "C7H8O2" 125.05970595196 0.158320363837114 0.613164667335975 -125.059782634211 "C7H8O2" 125.05970595196 0.158319899988998 0.61316513118409 -125.096198635223 "C8H12O" 125.09609145726 0.0852798625176126 0.856765081577565 -127.075190047638 "C7H10O2" 127.07535601576 2.07754419985918 1.30606064932025 -127.075382018668 "C7H10O2" 127.07535601576 0.56685882462213 0.204625891410509 -127.075574244373 "C7H10O2" 127.07535601576 0.945830675085174 1.71731655806531 -129.09108390255 "C7H12O2" 129.09100607956 0.168631328339575 0.602853694901326 -131.049175570564 "C9H6O" 131.04914126586 0.509714986706681 0.261769773312007 -131.049376883118 "C9H6O" 131.04914126586 1.02644463042826 1.79793057568662 -133.064927298151 "C9H8O" 133.06479132966 0.250336351211823 1.02182169769629 -135.044116878167 "C8H6O2" 135.04405588816 0.319854461932368 0.451630444592379 -135.044203360548 "C8H6O2" 135.04405588816 0.320546285208052 1.09203168589875 -135.044327465856 "C8H6O2" 135.04405588816 1.23954424801883 2.01103035754722 -135.080555334188 "C9H10O" 135.08044139346 0.0720175722814306 0.84350278118667 -137.059611 "C8H8O2" 137.05970595196 1.4642621042632 0.692778080641059 -137.059829579825 "C8H8O2" 137.05970595196 0.130514820569244 0.90200007450193 -137.096008386905 "C9H12O" 137.09609145726 1.37741205051386 0.60592795987589 -137.096008386934 "C9H12O" 137.09609145726 1.37741183905529 0.605927748417319 -137.0962229778 "C9H12O" 137.09609145726 0.187845771027137 0.959331069259402 -137.096223261009 "C9H12O" 137.09609145726 0.189911539247708 0.961396839138472 -137.132634373636 "C10H16" 137.13247696256 0.376390533578859 1.14787597722877 -139.075436413401 "C8H10O2" 139.07535601576 0.193398107200187 0.578086896938466 -139.075437251552 "C8H10O2" 139.07535601576 0.187371515920322 0.584113492918656 -139.075438077895 "C8H10O2" 139.07535601576 0.181429827829847 0.590055185505093 -139.075657338995 "C8H10O2" 139.07535601576 1.39513223978011 2.16661846947731 -139.111759045347 "C9H14O" 139.11174152106 0.645511917232047 0.125972738153041 -139.111759327331 "C9H14O" 139.11174152106 0.643484886310294 0.127999770504954 -141.069714774956 "C11H8" 141.06987670736 1.91937156888366 1.14788789635079 -141.09107540126 "C8H12O2" 141.09100607956 0.280158792853567 0.491326144286016 -141.127515919829 "C9H16O" 141.12739158486 0.109527070302526 0.881012308136338 -143.106736833058 "C8H14O2" 143.10665614336 0.207641911591673 0.563843081585299 -143.106747317844 "C8H14O2" 143.10665614336 0.134376431049012 0.637108618531804 -122.031729582056 "C7H4O2" 122.03176082436 1.02750216922641 0.256017808634792 -122.031910477811 "C7H4O2" 122.03176082436 0.454862865967863 1.22634837023555 -122.031910477811 "C7H4O2" 122.03176082436 0.454862865967863 1.22634837023555 -122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 -122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 -122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484 -122.104664227996 "C9H12" 122.10453183496 0.312774411413287 1.08425980598551 -132.0524023 "C9H6O" 132.05249626586 1.4830635902409 0.711579581090286 -132.0524023 "C9H6O" 132.05249626586 1.4830635902409 0.711579581090286 -138.062769711912 "C8H8O2" 138.06306095196 2.88095411004656 2.10947117927005 -138.063314108629 "C8H8O2" 138.06306095196 1.06214474082708 1.83363071360192 -145.0647978 "C10H8O" 145.06479132966 0.23160805451764 0.0446031041565306 -145.064798137177 "C10H8O" 145.06479132966 0.23393237493311 0.046927424180152 -145.064798431228 "C10H8O" 145.06479132966 0.235959407543264 0.0489544563984574 -145.101146559638 "C11H12" 145.10117683496 0.0216448313083043 0.208649734276678 -145.101147975532 "C11H12" 145.10117683496 0.0118868522403385 0.198891756971589 -145.101380561463 "C11H12" 145.10117683496 1.59103587787737 1.40403067326132 -147.044179044524 "C9H6O2" 147.04405588816 1.02455248016907 0.837547381658829 -147.080316009467 "C10H10O" 147.08044139346 0.665481053246733 0.852485835783122 -147.080316611482 "C10H10O" 147.08044139346 0.661387952119774 0.84839273542912 -147.080316883342 "C10H10O" 147.08044139346 0.659539575523873 0.846544359219698 -147.116706878527 "C11H14" 147.11682689876 0.628811018593558 0.815815807942072 -149.059468904565 "C9H8O2" 149.05970595196 1.40328022491653 1.59028486943581 -149.059955264357 "C9H8O2" 149.05970595196 1.85957260207492 1.67256734740101 -149.096105311228 "C10H12O" 149.09609145726 0.279924685552824 0.0929197262252704 -149.132268466222 "C11H16" 149.13247696256 1.21105657506476 1.39806125557997 -149.132268748331 "C11H16" 149.13247696256 1.2091649075899 1.39616958848627 -149.132512576788 "C11H16" 149.13247696256 0.425814324006438 0.238809337419294 -151.038974157049 "C8H6O3" 151.03897051046 0.211148311679211 0.0241433651827133 -151.038974157078 "C8H6O3" 151.03897051046 0.211148503617381 0.0241435571208835 -151.075099630601 "C9H10O2" 151.07535601576 1.51006341997452 1.6970680445913 -151.075347279301 "C9H10O2" 151.07535601576 0.129176445846273 0.0578284852332326 -151.075347569279 "C9H10O2" 151.07535601576 0.131095872285796 0.0559090591699681 -151.075348189833 "C9H10O2" 151.07535601576 0.135203452335112 0.0518014798731703 -151.075348501832 "C9H10O2" 151.07535601576 0.137268640647124 0.0497362919374166 -151.075349373157 "C9H10O2" 151.07535601576 0.143036127768892 0.0439688059444243 -151.111735640747 "C10H14O" 151.11174152106 0.148091261089388 0.03891367357704 -153.054619927045 "C8H8O3" 153.05462057426 0.182776287362526 0.00422865389591792 -153.054620565435 "C8H8O3" 153.05462057426 0.186947282676669 5.76593245611096e-05 -153.090962015696 "C9H12O2" 153.09100607956 0.10082301980466 0.287827907977257 -153.127316094464 "C10H16O" 153.12739158486 0.305985954931795 0.492990804706826 -153.127570993099 "C10H16O" 153.12739158486 1.35863250445293 1.17162734341284 -153.127571565923 "C10H16O" 153.12739158486 1.36237333824271 1.17536817646018 -155.070453044212 "C8H10O3" 155.07027063806 1.36328576843742 1.17628060647648 -155.106737838899 "C9H14O2" 155.10665614336 0.713710605662689 0.526705565230902 -155.106738159445 "C9H14O2" 155.10665614336 0.715777222739794 0.528772181941527 -155.106738473722 "C9H14O2" 155.10665614336 0.717803422435552 0.530798381270805 -157.08579578477 "C8H12O3" 157.08592070186 0.608210267633585 0.795215060949788 -157.085946439803 "C8H12O3" 157.08592070186 0.3508512478044 0.163846275185597 -157.085947048667 "C8H12O3" 157.08592070186 0.354727242065349 0.167722268722821 -157.121883176681 "C9H16O2" 157.12230620716 2.50535980447118 2.69236424292772 -157.12214778151 "C9H16O2" 157.12230620716 0.821290337388313 1.00829509077275 -157.122412358733 "C9H16O2" 157.12230620716 0.862603432131068 0.675598363818745 -157.122412358791 "C9H16O2" 157.12230620716 0.86260380132568 0.675598733013358 -159.080393298643 "C11H10O" 159.08044139346 0.1153252853055 0.302330170713288 -161.059565775509 "C10H8O2" 161.05970595196 0.683333647173868 0.870338426347772 -161.059841052847 "C10H8O2" 161.05970595196 1.02582996920003 0.838824870444545 -161.096053241534 "C11H12O" 161.09609145726 0.050218275521541 0.237223173124809 -163.038746167739 "C9H6O3" 163.03897051046 1.1890020473964 1.37600673198062 -163.03874778808 "C9H6O3" 163.03897051046 1.17906367918065 1.36606836568244 -163.039025195836 "C9H6O3" 163.03897051046 0.522417917451159 0.335412912806903 -163.039025865484 "C9H6O3" 163.03897051046 0.526525206383673 0.339520200867794 -163.039028106743 "C9H6O3" 163.03897051046 0.540271977316634 0.35326696936021 -163.039028106758 "C9H6O3" 163.03897051046 0.540272069360042 0.353267061403619 -163.039029044666 "C9H6O3" 163.03897051046 0.546024732017276 0.35901972284058 -163.075347751637 "C10H10O2" 163.07535601576 0.136328219506617 0.0506767129792754 -163.075348431731 "C10H10O2" 163.07535601576 0.140498648127701 0.0465062852296196 -163.075348762482 "C10H10O2" 163.07535601576 0.142526858190597 0.0444780755152955 -163.075349063808 "C10H10O2" 163.07535601576 0.14437463005048 0.0426303040039832 -163.075627543535 "C10H10O2" 163.07535601576 1.85205006227625 1.66504480893031 -163.111683131241 "C11H14O" 163.11174152106 0.17096947104674 0.357974346043198 -163.111683432606 "C11H14O" 163.11174152106 0.169121872304544 0.356126747649495 -165.054632733924 "C9H8O3" 165.05462057426 0.260675501465258 0.0736705457816718 -165.054633050795 "C9H8O3" 165.05462057426 0.262595296566792 0.0755903405388142 -165.054917933159 "C9H8O3" 165.05462057426 1.98858404085715 1.80157876196208 -165.091062684938 "C10H12O2" 165.09100607956 0.529878790419471 0.342873784286866 -165.091063019601 "C10H12O2" 165.09100607956 0.531905933206439 0.344900926729518 -165.091063637205 "C10H12O2" 165.09100607956 0.535646925099767 0.348641917934215 -165.091063637292 "C10H12O2" 165.09100607956 0.535647452074885 0.348642444909333 -165.127220211145 "C11H16O" 165.12739158486 0.850822552299703 1.03782730024812 -167.069883439913 "C9H10O3" 167.07027063806 2.13057207465886 2.31757658329553 -167.070173905161 "C9H10O3" 167.07027063806 0.391990451548053 0.578995285280784 -167.070174588906 "C9H10O3" 167.07027063806 0.387897891420746 0.57490272583395 -167.070464677693 "C9H10O3" 167.07027063806 1.34843042200055 1.16142526283152 -167.106692449551 "C10H14O2" 167.10665614336 0.404268566397383 0.21726358381031 -167.106692449667 "C10H14O2" 167.10665614336 0.404269260669057 0.217264278081984 -167.142934262498 "C11H18O" 167.14304164866 0.455475779993021 0.642480601889134 -169.049393451754 "C8H8O4" 169.04953519656 0.651476112132036 0.838480897376082 -169.04939644615 "C8H8O4" 169.04953519656 0.633762981272238 0.820767769710688 -169.085972775605 "C9H12O3" 169.08592070186 0.494977093197876 0.307972093595359 -169.085973819499 "C9H12O3" 169.08592070186 0.501150843188232 0.314145842409083 -169.122267864849 "C10H16O2" 169.12230620716 0.0397086064979792 0.226713506105426 -169.122270213149 "C10H16O2" 169.12230620716 0.0258233865073915 0.212828288635651 -169.122270213265 "C10H16O2" 169.12230620716 0.0258227005102543 0.212827602638514 -171.080509850501 "C12H10O" 171.08044139346 0.587150354496429 0.400145337620699 -171.080510166407 "C12H10O" 171.08044139346 0.588996889819885 0.401991872611893 -171.101530018729 "C9H14O3" 171.10157076566 0.0511397953427729 0.238144692791884 -171.101531079244 "C9H14O3" 171.10157076566 0.0449416335595019 0.231946532171384 -171.137875509749 "C10H18O2" 171.13795627096 0.284902213203831 0.471907066994175 -171.137876913025 "C10H18O2" 171.13795627096 0.276702534485926 0.463707389770943 -171.137877229445 "C10H18O2" 171.13795627096 0.274853616435988 0.461858472053155 -171.137877553161 "C10H18O2" 171.13795627096 0.272962066143162 0.459966922092478 -173.080595889975 "C8H12O4" 173.08083532416 1.19636156027543 1.38336624361967 -173.080901779109 "C8H12O4" 173.08083532416 0.570958262415132 0.383953248679144 -173.095876488337 "C12H12O" 173.09609145726 1.05490041457581 1.24190512437212 -173.095877135651 "C12H12O" 173.09609145726 1.0511607917443 1.23816550219739 -173.132248282129 "C13H16" 173.13247696256 1.13383605657692 1.32084075149265 -173.13224860212 "C13H16" 173.13247696256 1.13198781267242 1.31899250791647 -173.1328603 "C13H16" 173.13247696256 2.4011332119483 2.21412785595369 -148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857 -148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857 -148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857 -150.099338738694 "C10H12O" 150.09944645726 0.530643181968845 0.717647989662112 -152.04228982968 "C8H6O3" 152.04232551046 0.0476717282591848 0.234676626274422 -152.04228982968 "C8H6O3" 152.04232551046 0.0476717282591848 0.234676626274422 -152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694 -152.115022338309 "C10H14O" 152.11509652106 0.300670289311685 0.487675140097821 -154.057848301939 "C8H8O3" 154.05797557426 0.639127845537439 0.826132633087455 -154.057848301939 "C8H8O3" 154.05797557426 0.639127845537439 0.826132633087455 -154.094290985006 "C9H12O2" 154.09436107956 0.267875863536499 0.454880720484245 -154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257 -154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257 -154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257 -164.042329495914 "C9H6O3" 164.04232551046 0.211300225220136 0.0242952786874248 -164.042329495914 "C9H6O3" 164.04232551046 0.211300225220136 0.0242952786874248 -164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 -164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 -164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 -164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 -164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577 -164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 -164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 -164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 -164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 -164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267 -164.115092017902 "C11H14O" 164.11509652106 0.159565913231019 0.0274390236212101 -164.115092017902 "C11H14O" 164.11509652106 0.159565913231019 0.0274390236212101 -166.05809385444 "C9H8O3" 166.05797557426 0.899287514917901 0.712282439712346 -166.05809385444 "C9H8O3" 166.05797557426 0.899287514917901 0.712282439712346 -166.05809385444 "C9H8O3" 166.05797557426 0.899287514917901 0.712282439712346 -166.094148326901 "C10H12O2" 166.09436107956 1.09390969829299 1.28091440078442 -166.094148326901 "C10H12O2" 166.09436107956 1.09390969829299 1.28091440078442 -166.094148326901 "C10H12O2" 166.09436107956 1.09390969829299 1.28091440078442 -166.094148326901 "C10H12O2" 166.09436107956 1.09390969829299 1.28091440078442 -168.073832371366 "C9H10O3" 168.07362563806 1.41702151281288 1.23001634076821 -168.073832371366 "C9H10O3" 168.07362563806 1.41702151281288 1.23001634076821 -168.073832371366 "C9H10O3" 168.07362563806 1.41702151281288 1.23001634076821 -168.110096210011 "C10H14O2" 168.11001114336 0.693022794939735 0.506017758357209 -168.110096210011 "C10H14O2" 168.11001114336 0.693022794939735 0.506017758357209 -170.089422178279 "C9H12O3" 170.08927570186 1.04817885064429 0.861173747645385 -170.089422178279 "C9H12O3" 170.08927570186 1.04817885064429 0.861173747645385 -170.125448166927 "C10H16O2" 170.12566120716 1.06524748909472 1.25225219696461 -170.125448166927 "C10H16O2" 170.12566120716 1.06524748909472 1.25225219696461 -170.125448166927 "C10H16O2" 170.12566120716 1.06524748909472 1.25225219696461 -172.104822618375 "C9H14O3" 172.10492576566 0.412323077294344 0.599327907263285 -172.104822618375 "C9H14O3" 172.10492576566 0.412323077294344 0.599327907263285 -175.075546676806 "C11H10O2" 175.07535601576 1.57711869095567 1.08902275186023 -175.111612481644 "C12H14O" 175.11174152106 0.248802517579896 0.736897565454639 -175.111613136819 "C12H14O" 175.11174152106 0.245061047662331 0.733156097322441 -175.147998308558 "C13H18" 175.14812702636 0.246813192422882 0.7349082412964 -175.147999717578 "C13H18" 175.14812702636 0.238768455050221 0.726863507818276 -175.147999717724 "C13H18" 175.14812702636 0.238767621456829 0.726862674224884 -175.148310441846 "C13H18" 175.14812702636 1.53529801629823 1.04720209764457 -177.05459583337 "C10H8O3" 177.05462057426 0.348359420929876 0.139735918396306 -177.090640294028 "C11H12O2" 177.09100607956 1.57742852087035 2.06552292015922 -177.090957255896 "C11H12O2" 177.09100607956 0.212397115979836 0.275698157028086 -177.127013874068 "C12H16O" 177.12739158486 1.64433014764691 2.1324245143602 -177.127330536075 "C12H16O" 177.12739158486 0.143434910622448 0.344660328667667 -177.127330871385 "C12H16O" 177.12739158486 0.145327955922045 0.342767284330825 -177.1633986 "C13H20" 177.16377709016 1.64829133567939 2.1363857004719 -177.163714368589 "C13H20" 177.16377709016 0.134063659997573 0.354031574786151 -177.163715031585 "C13H20" 177.16377709016 0.137805939174156 0.350289297374256 -177.163715381495 "C13H20" 177.16377709016 0.139781005173288 0.348314232337682 -179.0702823 "C10H10O3" 179.07027063806 0.553220375796878 0.0651249364380387 -179.070335262278 "C10H10O3" 179.07027063806 0.848983059639468 0.360887476005793 -179.10662494346 "C11H14O2" 179.10665614336 0.313897999645619 0.174197322865418 -179.106626007619 "C11H14O2" 179.10665614336 0.319839484773753 0.16825584059363 -179.14297825563 "C12H18O" 179.14304164866 0.13422701074633 0.353868223998 -179.142978255892 "C12H18O" 179.14304164866 0.134228473216293 0.353866761528037 -179.142978948689 "C12H18O" 179.14304164866 0.138095759106296 0.349999477541878 -179.143301 "C12H18O" 179.14304164866 1.93582937599084 1.44773326182896 -179.143301035373 "C12H18O" 179.14304164866 1.93602683291663 1.44793071859609 -181.049635523905 "C9H8O4" 181.04953519656 1.04223874677015 0.554143068717744 -181.121900070031 "C11H16O2" 181.12230620716 1.75424202584743 2.24233633896216 -181.122227868664 "C11H16O2" 181.12230620716 0.0555780888539829 0.432517107563338 -181.158541822123 "C12H20O" 181.15869171246 0.339302984303676 0.827397987899543 -183.080265933829 "C13H10O" 183.08044139346 0.470279584941815 0.958374524738048 -183.0805983 "C13H10O" 183.08044139346 1.34513188483171 0.857036059071394 -183.101540976288 "C10H14O3" 183.10157076566 0.325402174346796 0.162693153765989 -183.101541686054 "C10H14O3" 183.10157076566 0.329278527438447 0.158816802537023 -183.137787042488 "C11H18O2" 183.13795627096 0.435954188966074 0.924049145515437 -185.080698695242 "C9H12O4" 185.08083532416 0.250117084669296 0.738212131799146 -185.081036963993 "C9H12O4" 185.08083532416 1.57756494157478 1.08946900223947 -185.117196150203 "C10H16O3" 185.11722082946 0.354778426313144 0.133316916085712 -185.153365518928 "C11H20O2" 185.15360633476 0.812532510589009 1.30062728330262 -185.15370431283 "C11H20O2" 185.15360633476 1.01726748117419 0.529171815377754 -185.15370575437 "C11H20O2" 185.15360633476 1.0250531287046 0.536957459070574 -187.0756398 "C12H10O2" 187.07535601576 2.00504763761256 1.51695148971449 -187.096242074815 "C9H14O4" 187.09648538796 0.812374044162327 1.30046881694015 -187.096584719501 "C9H14O4" 187.09648538796 1.01900644669763 0.530910780085066 -187.096585874517 "C9H14O4" 187.09648538796 1.0251798205362 0.537084150885448 -187.111354631899 "C13H14O" 187.11174152106 1.57959605158757 2.06769044989769 -189.09044750283 "C12H12O2" 189.09100607956 2.46591607206236 2.95401003778927 -189.091144991185 "C12H12O2" 189.09100607956 1.22272417528639 0.73462840918175 -189.127435633917 "C13H16O" 189.12739158486 0.721002328819451 0.232906807632771 -191.070268815373 "C11H10O3" 191.07027063806 0.478556048502808 0.00953935431719782 -191.106423618302 "C12H14O2" 191.10665614336 0.728634434273902 1.21672924796266 -191.106424400424 "C12H14O2" 191.10665614336 0.724541838022057 1.2126366536442 -191.106424400511 "C12H14O2" 191.10665614336 0.724541382784891 1.21263619840703 -191.106425115313 "C12H14O2" 191.10665614336 0.720801050866582 1.20889586827338 -191.142944475175 "C13H18O" 191.14304164866 0.0202858110269772 0.508380970346822 -193.049309403287 "C10H8O4" 193.04953519656 0.68151830315227 1.16961313975242 -193.049669336381 "C10H8O4" 193.04953519656 1.18294238719486 0.694846640597248 -193.085668574628 "C11H12O3" 193.08592070186 0.817682632490644 1.30577740262027 -193.08566932306 "C11H12O3" 193.08592070186 0.813806470170882 1.30190124221408 -193.122037213345 "C12H16O2" 193.12230620716 0.904772933588966 1.39286766126175 -193.12203760483 "C12H16O2" 193.12230620716 0.90274579747363 1.3908405261766 -193.122038327259 "C12H16O2" 193.12230620716 0.899005010952851 1.38709974142185 -193.158416876848 "C13H20O" 193.15869171246 0.93475408328801 1.42284879632973 -193.158777480649 "C13H20O" 193.15869171246 0.932125288371663 0.444029664081038 -193.158778623119 "C13H20O" 193.15869171246 0.938039961500735 0.449944334414418 -193.159138101845 "C13H20O" 193.15869171246 2.79909471549564 2.31099817995611 -195.065107 "C10H10O4" 195.06518526036 0.0868941469977455 0.401201064629947 -195.06510701891 "C10H10O4" 195.06518526036 0.0869910890269552 0.401104122746441 -195.065107019056 "C10H10O4" 195.06518526036 0.0869918375066039 0.401103374266792 -195.101305796369 "C11H14O3" 195.10157076566 0.870014726141773 1.35810947072271 -195.101306595016 "C11H14O3" 195.10157076566 0.865921230548361 1.35401597716877 -195.101306955531 "C11H14O3" 195.10157076566 0.864073397425165 1.35216814491963 -195.101673011887 "C11H14O3" 195.10157076566 1.01216231534295 0.524066651980471 -195.137880437045 "C12H18O2" 195.13795627096 0.0994782801949129 0.388616937679763 -195.137880797773 "C12H18O2" 195.13795627096 0.101326860411975 0.386768358336597 -195.137881167072 "C12H18O2" 195.13795627096 0.103219363510008 0.38487585611246 -195.174098672467 "C13H22O" 195.17434177626 0.757477701401122 1.2455725008942 -195.174464925586 "C13H22O" 195.17434177626 1.11906659444493 0.630970878988456 -197.095936886287 "C14H12O" 197.09609145726 0.296146671063617 0.784241695776268 -197.117101322122 "C11H16O3" 197.11722082946 0.118180369974241 0.606275481573011 -197.117102086062 "C11H16O3" 197.11722082946 0.114304806184338 0.602399919657537 -197.153501295288 "C12H20O2" 197.15360633476 0.0446847186949027 0.532779866200145 -197.153501667965 "C12H20O2" 197.15360633476 0.0427944303521019 0.530889578722305 -197.1535020573 "C12H20O2" 197.15360633476 0.0408196494095953 0.52891479878892 -197.189594388953 "C13H24O" 197.18999184006 1.52748001444784 2.01557443811793 -199.096425160656 "C10H14O4" 199.09648538796 0.185592159947071 0.302503099876914 -199.096425978722 "C10H14O4" 199.09648538796 0.189701054232486 0.298394207590047 -199.096426389748 "C10H14O4" 199.09648538796 0.191765511460977 0.29632975136083 -199.096426389777 "C10H14O4" 199.09648538796 0.191765657212246 0.296329605609561 -199.13262185615 "C11H18O3" 199.13287089326 0.7625129447613 1.25060774184656 -199.132998567627 "C11H18O3" 199.13287089326 1.12924736181906 0.641151641287761 -199.132999312453 "C11H18O3" 199.13287089326 1.13298771033186 0.644891988087834 -199.168827191644 "C12H22O2" 199.16925639856 1.66689142766855 2.15498578330395 -199.169204374221 "C12H22O2" 199.16925639856 0.226888606196865 0.261206673857479 -199.169205565725 "C12H22O2" 199.16925639856 0.232870978113433 0.255224304794936 -201.1118374 "C10H16O4" 201.11213545176 0.993923093165771 1.48201777736708 -201.11183742187 "C10H16O4" 201.11213545176 0.993814347894051 1.48190903209536 -201.11222133208 "C10H16O4" 201.11213545176 0.915122656390843 0.427027040448994 -201.112221332138 "C10H16O4" 201.11213545176 0.915122944830468 0.427027328888619 -201.127530486583 "C14H16O" 201.12739158486 1.17871138827569 0.690615643701327 -203.1067260631 "C13H14O2" 203.10665614336 0.832346922822993 0.344251347254961 -203.142875188634 "C14H18O" 203.14304164866 0.33132772344163 0.819422731042801 -203.179013842862 "C15H22" 203.17942715396 1.54612284741557 2.03421726207404 -176.114988480169 "C12H14O" 176.11509652106 0.125372409187932 0.613467517215949 -176.114988480169 "C12H14O" 176.11509652106 0.125372409187932 0.613467517215949 -180.109548958183 "C11H14O2" 180.11001114336 2.07803292512186 2.56612708006334 -180.109548958183 "C11H14O2" 180.11001114336 2.07803292512186 2.56612708006334 -182.125659378633 "C11H16O2" 182.12566120716 0.478055483073374 0.0100399195706221 -182.125659378633 "C11H16O2" 182.12566120716 0.478055483073374 0.0100399195706221 -184.14093655924 "C11H18O2" 184.14131127096 1.54681951888934 2.03491393321113 -186.120659441291 "C10H16O3" 186.12057582946 0.937330380278179 0.449234753488673 -190.094427496074 "C12H12O2" 190.09436107956 0.837482659368174 0.349387081294277 -192.073289242579 "C11H10O3" 192.07362563806 1.26329364486071 1.75138819760683 -192.110086432852 "C12H14O2" 192.11001114336 0.8800038161856 0.391908217351855 -192.110086432852 "C12H14O2" 192.11001114336 0.8800038161856 0.391908217351855 -192.110086432852 "C12H14O2" 192.11001114336 0.8800038161856 0.391908217351855 -192.110086432852 "C12H14O2" 192.11001114336 0.8800038161856 0.391908217351855 -194.052738134241 "C10H8O4" 194.05289019656 0.295517725310321 0.783612750291858 -194.052738134241 "C10H8O4" 194.05289019656 0.295517725310321 0.783612750291858 -194.089019073039 "C11H12O3" 194.08927570186 0.83412574734041 1.32222050949582 -194.089019073039 "C11H12O3" 194.08927570186 0.83412574734041 1.32222050949582 -194.125307872791 "C12H16O2" 194.12566120716 1.33203769199332 1.82013221118632 -194.125307872791 "C12H16O2" 194.12566120716 1.33203769199332 1.82013221118632 -194.125307872791 "C12H16O2" 194.12566120716 1.33203769199332 1.82013221118632 -196.068471335955 "C10H10O4" 196.06854026036 0.136563037478786 0.351532198495888 -196.068471335955 "C10H10O4" 196.06854026036 0.136563037478786 0.351532198495888 -196.068471335955 "C10H10O4" 196.06854026036 0.136563037478786 0.351532198495888 -196.141070519234 "C12H18O2" 196.14131127096 0.739345369329162 1.22744017781141 -196.141070519234 "C12H18O2" 196.14131127096 0.739345369329162 1.22744017781141 -196.141070519234 "C12H18O2" 196.14131127096 0.739345369329162 1.22744017781141 -198.099316239164 "C14H12O" 198.09944645726 0.169241914147356 0.657337000776378 -198.120642908004 "C11H16O3" 198.12057582946 0.826669916727958 0.338574343989283 -198.120642908004 "C11H16O3" 198.12057582946 0.826669916727958 0.338574343989283 -200.099945817696 "C10H14O4" 200.09984038796 1.01498132237499 0.526885657707169 -200.099945817696 "C10H14O4" 200.09984038796 1.01498132237499 0.526885657707169 -200.099945817696 "C10H14O4" 200.09984038796 1.01498132237499 0.526885657707169 -200.099945817696 "C10H14O4" 200.09984038796 1.01498132237499 0.526885657707169 -200.136035000942 "C11H18O3" 200.13622589326 0.465716978515561 0.953811920537116 -200.136035000942 "C11H18O3" 200.13622589326 0.465716978515561 0.953811920537116 -200.136035000942 "C11H18O3" 200.13622589326 0.465716978515561 0.953811920537116 -202.115229039964 "C10H16O4" 202.11549045176 0.805283556204988 1.29337833245383 -202.115229039964 "C10H16O4" 202.11549045176 0.805283556204988 1.29337833245383 -202.115229039964 "C10H16O4" 202.11549045176 0.805283556204988 1.29337833245383 -202.115229039964 "C10H16O4" 202.11549045176 0.805283556204988 1.29337833245383 -204.109470048704 "C13H14O2" 204.11001114336 2.16290106769228 2.65099518132136 -204.146258334786 "C14H18O" 204.14639664866 0.189427898097286 0.677522974914368 -204.18266549657 "C15H22" 204.18278215396 0.0832429086999016 0.571338037314818 -205.085738556457 "C12H12O3" 205.08592070186 0.00168092290306923 0.888141918241238 -205.085741375682 "C12H12O3" 205.08592070186 0.0120656449181373 0.874395362615459 -205.122003913835 "C13H16O2" 205.12230620716 0.587261863355211 1.47372233959399 -205.158277263762 "C14H20O" 205.15869171246 1.13367717402272 2.02013716584151 -205.15867079764 "C14H20O" 205.15869171246 0.784517096065776 0.101944596273139 -205.158671202293 "C14H20O" 205.15869171246 0.786489487862836 0.0999722061385015 -207.065405522783 "C11H10O4" 207.06518526036 1.95019742690874 1.06373470133323 -207.101395772749 "C12H14O3" 207.10157076566 0.0414992578121398 0.844961775839516 -207.101396575707 "C12H14O3" 207.10157076566 0.0453763831026614 0.841084653979885 -207.137794594515 "C13H18O2" 207.13795627096 0.105935648043261 0.780525442627865 -207.13779459501 "C13H18O2" 207.13795627096 0.105938037855935 0.780523052815192 -207.137795825512 "C13H18O2" 207.13795627096 0.111878538207638 0.774582557814737 -207.137796217575 "C13H18O2" 207.13795627096 0.113771302501732 0.772689795167182 -207.137796217721 "C13H18O2" 207.13795627096 0.113772007357201 0.772689090311712 -207.173806140478 "C14H22O" 207.17434177626 1.69897544976497 2.58543494048611 -209.044265184133 "C10H8O5" 209.04444981886 0.00322909782451113 0.883231901884052 -209.059679718072 "C14H8O2" 209.05970595196 0.760976524042892 0.125485147356602 -209.080771734896 "C11H12O4" 209.08083532416 0.582324293060692 0.304137220025851 -209.080771735071 "C11H12O4" 209.08083532416 0.582325130157437 0.304136382929106 -209.080772175221 "C11H12O4" 209.08083532416 0.58443029851562 0.302031216338097 -209.080773 "C11H12O4" 209.08083532416 0.588375087291849 0.298086431096217 -209.116883794103 "C12H16O3" 209.11722082946 0.72524506028754 1.61170541416627 -209.116884180701 "C12H16O3" 209.11722082946 0.723396344323761 1.60985669983344 -209.116885382019 "C12H16O3" 209.11722082946 0.717651628086549 1.60411198876092 -209.117288729704 "C12H16O3" 209.11722082946 1.21116150810229 0.324699437644752 -209.117289585659 "C12H16O3" 209.11722082946 1.21525469448831 0.328792620361122 -209.117290780975 "C12H16O3" 209.11722082946 1.2209707089298 0.334508629773839 -209.15340895383 "C13H20O2" 209.15360633476 0.0572518278193127 0.943712773961358 -209.153409809934 "C13H20O2" 209.15360633476 0.0531586411753714 0.939619590850536 -209.153409810341 "C13H20O2" 209.15360633476 0.0531566952424938 0.939617644917658 -209.153410196832 "C13H20O2" 209.15360633476 0.051308812514171 0.937769763820005 -209.153410592301 "C13H20O2" 209.15360633476 0.0494180043003045 0.935878957372698 -209.153411005601 "C13H20O2" 209.15360633476 0.0474419428917982 0.933902897730751 -211.059857416649 "C10H10O5" 211.06009988266 0.262340032897497 1.14880079719998 -211.096482130755 "C11H14O4" 211.09648538796 0.871031834148697 0.0154299348131533 -211.096482949109 "C11H14O4" 211.09648538796 0.874908519958009 0.0115532525044422 -211.132704705632 "C12H18O3" 211.13287089326 0.0993376621599484 0.787123422770219 -211.132704705894 "C12H18O3" 211.13287089326 0.0993389031781666 0.787122181752001 -211.13270513386 "C12H18O3" 211.13287089326 0.101365903235835 0.785095183444331 -211.132705524301 "C12H18O3" 211.13287089326 0.103215171688518 0.783245916607031 -211.16893742342 "C13H22O2" 211.16925639856 0.624058395319041 1.51051883898435 -211.169071837655 "C13H22O2" 211.16925639856 0.0124658621811931 0.873995145694111 -213.111838165792 "C11H16O4" 213.11213545176 0.508513829169812 1.39497437521627 -213.111838606061 "C11H16O4" 213.11213545176 0.506447924211212 1.39290847212478 -213.111839432109 "C11H16O4" 213.11213545176 0.502571801757347 1.38903235313841 -213.111868075664 "C11H16O4" 213.11213545176 0.368165657696311 1.25462632817236 -213.148164019479 "C12H20O3" 213.14852095706 0.788135328308807 1.6745956264964 -213.14816441353 "C12H20O3" 213.14852095706 0.78628661108984 1.67274691087754 -213.148582398839 "C12H20O3" 213.14852095706 1.17472009761556 0.288258059444571 -213.184915977759 "C13H24O2" 213.18490646236 0.931096309530919 0.0446344873011579 -215.127422324474 "C11H18O4" 215.12778551556 0.80179716114566 1.68825744719466 -215.127844902766 "C11H18O4" 215.12778551556 1.16251751617179 0.276055488840834 -217.121904200937 "C14H16O2" 217.12230620716 0.965059539129254 1.85151968040903 -217.122333915963 "C14H16O2" 217.12230620716 1.01408030349799 0.12761840774085 -217.1223343268 "C14H16O2" 217.12230620716 1.01597249679764 0.12951059933878 -217.158400021856 "C15H20O" 217.15869171246 0.456753449782502 1.3432140417736 -217.158830696782 "C15H20O" 217.15869171246 1.52647505626486 0.640012706294855 -219.101161038611 "C13H14O3" 219.10157076566 0.983572333391695 1.8700324583331 -219.137723042578 "C14H18O2" 219.13795627096 0.177838499812461 1.0642993389636 -219.137723457462 "C14H18O2" 219.13795627096 0.17594524327353 1.06240608411074 -219.174292944745 "C15H22O" 219.17434177626 0.66366399570649 0.222797589447282 -221.080695673679 "C12H12O4" 221.08083532416 0.254789640703607 0.631671582018452 -221.116873599366 "C13H16O3" 221.11722082946 0.683883577642658 1.57034396825793 -221.153498294039 "C14H20O2" 221.15360633476 0.397928863853736 0.48853248566626 -221.189691088034 "C15H24O" 221.18999184006 0.473239395983575 1.35969997327116 -221.190133378424 "C15H24O" 221.18999184006 1.5263573235424 0.639894973672431 -223.074691790747 "C15H10O2" 223.07535601576 2.09112217680127 2.97758131987558 -223.075110179914 "C15H10O2" 223.07535601576 0.215569693743196 1.10203049949919 -223.075114838962 "C15H10O2" 223.07535601576 0.194684140891996 1.08114496512223 -223.09612279522 "C12H14O4" 223.09648538796 0.738812863865771 1.62527320577542 -223.096123660197 "C12H14O4" 223.09648538796 0.734935717272502 1.62139606262186 -223.132794410047 "C13H18O3" 223.13287089326 0.543691663335514 0.342769815459039 -223.169028076179 "C14H22O2" 223.16925639856 0.136629780643497 1.02309065641098 -223.169028517018 "C14H22O2" 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"C16H24O3" 266.18317608466 0.0529841698273124 1.36780447335256 +266.182811998121 "C16H24O3" 266.18317608466 0.0529841698273124 1.36780447335256 +274.172510978677 "C14H24O5" 274.17300532926 0.382272719174761 1.80306074403344 +274.172510978677 "C14H24O5" 274.17300532926 0.382272719174761 1.80306074403344 +278.146309979218 "C16H20O4" 278.14679057936 0.307077003873073 1.72786513551659 +278.21853290475 "C18H28O2" 278.21956158996 2.27660101905943 3.69738635232981 +280.104347815561 "C18H14O3" 280.10492576566 0.642546637942274 2.06333429290304 +280.104347815561 "C18H14O3" 280.10492576566 0.642546637942274 2.06333429290304 +280.104347815561 "C18H14O3" 280.10492576566 0.642546637942274 2.06333429290304 +280.104347815561 "C18H14O3" 280.10492576566 0.642546637942274 2.06333429290304 +284.194143062649 "C16H26O4" 284.19374077076 2.83634766224581 1.41555506444424 +284.194143062649 "C16H26O4" 284.19374077076 2.83634766224581 1.41555506444424 +284.194143062649 "C16H26O4" 284.19374077076 2.83634766224581 1.41555506444424 +290.167264695599 "C14H24O6" 290.16791995156 0.83740836291642 2.258195741041 +290.167264695599 "C14H24O6" 290.16791995156 0.83740836291642 2.258195741041 +290.167264695599 "C14H24O6" 290.16791995156 0.83740836291642 2.258195741041 +291.231420762583 "C19H30O2" 291.23185665376 0.112116739651925 1.4967153044789 +293.138129661566 "C16H20O5" 293.13835020166 0.856491919433247 0.752341322293418 +295.226241483877 "C18H30O3" 295.22677127606 0.185694658737264 1.79452622368206 +297.2053828 "C17H28O4" 297.20603583456 0.588414364798715 2.19724528194362 +297.241827977623 "C18H32O3" 297.24242133986 0.387392025177037 1.99622326558692 +297.241828590001 "C18H32O3" 297.24242133986 0.385331824683724 1.99416306853585 +297.2418286 "C18H32O3" 297.24242133986 0.38529818533457 1.9941294291867 +299.185048812065 "C16H26O5" 299.18530039306 0.767946215143994 0.840886883993315 +299.221858210177 "C17H30O4" 299.22168589836 2.18470211922206 0.575866740623221 +299.257285665211 "C18H34O3" 299.25807140366 1.01679134786929 2.62562157575625 +301.179652550134 "C19H24O3" 301.17982108466 1.04925248375794 0.559581068134054 +303.179388727235 "C15H26O6" 303.18021501536 1.11657246234751 2.72540252978434 +303.179389287395 "C15H26O6" 303.18021501536 1.11472484555517 2.72355491580436 +303.179389862018 "C15H26O6" 303.18021501536 1.11282952404765 2.72165959748417 +303.180097112132 "C15H26O6" 303.18021501536 1.21994556081359 0.388888265620855 +303.180098845011 "C15H26O6" 303.18021501536 1.22566124314746 0.383172592474016 +303.194973778509 "C19H26O3" 303.19547114846 0.0315949029690863 1.64042671588087 +303.194974339572 "C19H26O3" 303.19547114846 0.0297444006326339 1.63857621654412 +303.194974912944 "C19H26O3" 303.19547114846 0.0278533007649575 1.63668511967614 +303.194976080426 "C19H26O3" 303.19547114846 0.0240027028642421 1.6328345279623 +305.195533200865 "C15H28O6" 305.19586507916 0.521405469779459 1.08742723276574 +307.226076016633 "C19H30O3" 307.22677127606 0.654186256275849 2.26301706754562 +309.13248723431 "C16H20O6" 309.13326482396 0.906556123669767 2.51538652898486 +309.13321481086 "C16H20O6" 309.13326482396 1.44704927342406 0.161784918347605 +309.241918272961 "C19H32O3" 309.24242133986 0.0179401222829575 1.62677195716103 +311.220928810787 "C18H30O4" 311.22168589836 0.82380062889977 2.43263116727871 +311.220928811078 "C18H30O4" 311.22168589836 0.823799693751875 2.43263023213081 +313.200401821199 "C17H28O5" 313.20095045686 0.142873334529732 1.7517049683427 +313.200401821665 "C17H28O5" 313.20095045686 0.142871846659573 1.75170348047254 +313.236850917603 "C18H32O4" 313.23733596216 0.0603429996309996 1.54848896118147 +315.252136121319 "C18H34O4" 315.25298602596 1.08711466196312 2.69594477674293 +317.195190050743 "C16H28O6" 317.19586507916 0.519281255970501 2.12811228426341 +317.195191237082 "C16H28O6" 317.19586507916 0.515541166516128 2.12437220090204 +317.195191863789 "C16H28O6" 317.19586507916 0.513565390576359 2.12239642800877 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1.17106950729033 2.90821430522276 +345.226539852126 "C18H32O6" 345.22716520676 0.0742826889053272 1.81142939206924 +349.200154850958 "C20H28O5" 349.20095045686 0.541215323775286 2.27836121584105 +349.23781288152 "C21H32O4" 349.23733596216 3.10275466759343 1.36560244530787 +334.208784692161 "C20H28O4" 334.20939083456 0.0765138848695595 1.81366058418701 +350.203181467142 "C20H28O5" 350.20430545686 1.47238142382788 3.20952569839697 +351.1796217 "C19H26O6" 351.18021501536 0.461499892482857 1.68948971104958 +359.315741281198 "C21H42O4" 359.31558628116 1.65936819365166 0.431375770759593 +373.272987109714 "C24H36O3" 373.27372146746 0.739354334423943 1.96734381173403 +373.272987878718 "C24H36O3" 373.27372146746 0.737294170651032 1.96528365054993 +373.273953413712 "C24H36O3" 373.27372146746 1.84937647896322 0.621383822735626 +352.1823219733 "C19H26O6" 352.18357001536 2.31573841901096 3.54372596058768 diff --git a/tools/mfassignr/test-data/recallist/recal_series.tabular b/tools/mfassignr/test-data/recallist/recal_series.tabular index bcb182947..f93e37974 100644 --- a/tools/mfassignr/test-data/recallist/recal_series.tabular +++ b/tools/mfassignr/test-data/recallist/recal_series.tabular @@ -1,82 +1,82 @@ -"Series" "Number Observed" "Series Index" "Mass Range" "Tall Peak" "Abundance Score" "Peak Score" "Peak Distance" "Series Score" -"_H_4" 8 54 "121.101-177.164" 121.101133005817 -40.744548219864 0.513008460106113 2.0022239614575 0.6255625 -"_H_5" 7 60 "119.085-203.179" 119.085478343665 0 0.00189700255432302 2.002230609633 1.00095918367347 -"_H_6" 9 49 "117.07-173.133" 145.101380561463 -56.0021549559649 0.13569292865165 2.00220483719043 0.556055555555556 +"Series" "Number.Observed" "Series.Index" "Mass.Range" "Tall.Peak" "Abundance.Score" "Peak.Score" "Peak.Distance" "Series.Score" +"O2_H_4" 33 6 "111.044-279.231" 167.106692449667 82.4236049322032 0.286865201338275 4.00445257623936 0.394344155844156 +"O2_H_3" 23 19 "113.06-253.216" 169.122270213149 4.76056043166079 0.0701292750649239 8.28695842106494e-12 0.478745341614907 +"O3_H_7" 33 7 "149.023-415.32" 177.05459583337 -10.9317163240029 0.195437412108535 4.0044736834895 0.606703463203463 +"O2_H_7" 14 32 "147.044-287.2" 189.091144991185 8.83386407948655 0.147303531551518 2.00219708641086 0.786510204081633 +"O3_H_2" 19 24 "117.055-299.257" 145.085900628212 6.27902654417553 0.802218975083 3.00336379805057 0.737601503759398 +"O3_H_3" 31 8 "115.039-297.242" 185.117196150203 47.4227725825158 0.778828196734631 1.00111893363993 0.45208064516129 +"O4_H_1" 8 53 "177.112-359.316" 177.112147092172 -26.2941074418532 0.151915356730647 2.00222462284679 1.75182142857143 +"O2_H_2" 27 13 "115.075-283.262" 171.137877553161 -69.1344724131683 0.207568470854973 1.00110628326907 0.481976190476191 "O_H_3" 12 37 "125.096-265.253" 153.127570993099 -31.622351105407 0.0015695541785917 4.0916000492481e-08 0.91760119047619 "O_H_4" 24 18 "123.08-235.205" 151.111735640747 -28.2884966922516 0.623476031387814 1.00110604074271 0.375372023809524 "O_H_5" 18 27 "121.064-233.19" 149.096105311228 21.4305154780686 0.352916430267584 2.00223805817479 0.5005 "O_H_6" 17 28 "119.049-273.221" 175.111612481644 -9.97452232152313 0.0274294484213061 1.00111137429357 0.706605042016807 "O_H_7" 12 39 "131.049-299.236" 131.049175570564 172.333212266955 0.840925082711506 1.00111591861886 1.08444642857143 "O2_H_6" 26 15 "121.028-275.2" 135.044203360548 132.070890535917 0.00790053195276584 1.00111745248393 0.462010989010989 -"O2_H_7" 14 32 "147.044-287.2" 189.091144991185 8.83386407948655 0.147303531551518 2.00219708641086 0.786510204081633 -"O2_H_3" 23 19 "113.06-253.216" 169.122270213149 4.76056043166079 0.0701292750649239 8.28695842106494e-12 0.478745341614907 -"O2_H_4" 33 6 "111.044-279.231" 167.106692449667 82.4236049322032 0.286865201338275 4.00445257623936 0.394344155844156 -"O3_H_2" 19 24 "117.055-299.257" 145.085900628212 6.27902654417553 0.802218975083 3.00336379805057 0.737601503759398 -"O3_H_3" 31 8 "115.039-297.242" 185.117196150203 47.4227725825158 0.778828196734631 1.00111893363993 0.45208064516129 -"O3_H_7" 33 7 "149.023-415.32" 177.05459583337 -10.9317163240029 0.195437412108535 4.0044736834895 0.606703463203463 -"O4_H_1" 8 53 "177.112-359.316" 177.112147092172 -26.2941074418532 0.151915356730647 2.00222462284679 1.75182142857143 -"O2_H_2" 27 13 "115.075-283.262" 171.137877553161 -69.1344724131683 0.207568470854973 1.00110628326907 0.481976190476191 -"O3_H_12" 14 34 "251.07-279.102" 279.101165261479 65.2340182235317 0.149300279614808 0 0.214448979591837 -"O2_H_8" 5 74 "187.076-355.262" 229.122456513599 -51.6968737595267 0.273206935258389 5.00556212952736 2.60265714285714 -"O3_H_5" 36 4 "125.023-419.351" 237.148279500834 43.9267963624442 0.0746045081170269 4.00447726198 0.611761904761905 +"_H_4" 8 54 "121.101-177.164" 121.101133005817 -40.744548219864 0.513008460106113 2.0022239614575 0.6255625 +"_H_5" 7 60 "119.085-203.179" 119.085478343665 0 0.00189700255432302 2.002230609633 1.00095918367347 +"_H_6" 9 49 "117.07-173.133" 145.101380561463 -56.0021549559649 0.13569292865165 2.00220483719043 0.556055555555556 "O2_H_11" 5 78 "209.06-391.263" 223.074691790747 132.732152227999 0.540579659159889 1.00107229090536 2.8029 -"O_H_8" 5 73 "171.081-269.19" 269.190034324818 -84.1542998489119 0.062211091207672 4.23693827867412e-05 1.60155714285714 -"O3_H_4" 36 3 "127.039-323.257" 239.16391307677 37.1217086846939 0.117558310016219 4.00445515003443 0.417099206349206 -"O4_H_3" 30 10 "145.049-341.268" 229.143400253236 23.742221018427 0.0948022540425468 2.00221116860679 0.500521428571428 +"O5_H_4" 25 16 "159.029-355.247" 299.185048812065 20.2884808281639 0.145312047916216 2.00222987389164 0.600622857142857 +"O7_H_2" 9 45 "195.05-349.221" 265.128242926885 -61.597225928828 0.180677725508874 6.00663774961929 1.33469047619048 "O2_H_5" 37 2 "123.044-431.389" 221.153498294039 30.1182563966444 0.265731820127386 2.00224719208636 0.622287644787645 -"O4_H_5" 30 11 "141.018-337.236" 253.143063541297 45.0295848929684 0.329810765327225 2.00223138994564 0.500519047619048 +"O5_H_2" 16 29 "219.122-359.278" 247.153417281641 -48.9074890350887 0.120168373038622 3.72785043570697e-05 0.688196428571429 "O4_H_2" 21 21 "161.081-371.315" 203.127702568166 14.8126016290571 0.216169485485103 1.00111575924557 0.762700680272109 -"O4_H_7" 25 17 "193.049-431.317" 277.143094912085 -39.7124352799229 0.0207206865928199 6.00667325540743 0.720765714285714 -"O4_H_4" 34 5 "143.034-339.252" 227.127382267807 51.3580490610349 0.116192915928226 2.00222457351421 0.441634453781513 -"O3_H_6" 27 14 "151.039-319.227" 221.116873599366 8.32628083030641 0.0284160198840399 5.00556424587978 0.481978835978836 +"O2_H_8" 5 73 "187.076-355.262" 229.122456513599 -51.6968737595267 0.273206935258389 5.00556212952736 2.60265714285714 +"O3_H_12" 14 34 "251.07-279.102" 279.101165261479 65.2340182235317 0.149300279614808 0 0.214448979591837 "O5_H_6" 28 12 "211.06-407.278" 267.122418171045 -8.32628083030643 0.079441195728107 3.82635832149195e-05 0.536270408163265 +"O9_H_2" 5 70 "241.056-381.212" 269.086936878584 -39.0519817092756 0.341957510942861 8.00892782762214 2.20222857142857 +"O3_H_4" 36 3 "127.039-323.257" 239.16391307677 37.1217086846939 0.117558310016219 4.00445515003443 0.417099206349206 +"O4_H_3" 30 10 "145.049-341.268" 229.143400253236 23.742221018427 0.0948022540425468 2.00221116860679 0.500521428571428 +"O3_H_6" 27 14 "151.039-319.227" 221.116873599366 8.32628083030641 0.0284160198840399 5.00556424587978 0.481978835978836 +"O4_H_5" 30 11 "141.018-337.236" 253.143063541297 45.0295848929684 0.329810765327225 2.00223138994564 0.500519047619048 "O5_H_3" 22 20 "189.076-357.264" 245.138110912711 20.2587245791274 0.00524719019601846 2.00224152631921 0.591519480519481 -"O5_H_8" 14 33 "221.044-361.2" 249.075478055657 -52.2755612668809 0.0312113383863095 7.00778143987421 0.786510204081633 +"O4_H_7" 25 17 "193.049-431.317" 277.143094912085 -39.7124352799229 0.0207206865928199 6.00667325540743 0.720765714285714 "O4_H_10" 5 77 "229.049-327.159" 299.127418810834 -66.343276651767 0.448794298026244 5.005572359656 1.60157142857143 "O5_H_1" 6 64 "207.123-263.185" 249.169399166473 -68.7758170029675 0.231338729878438 3.00334324467536 0.834071428571429 "O5_H_7" 19 26 "209.044-405.263" 293.138129661566 -62.1139158480097 0.339103327929671 4.0044895110515 0.790296992481203 -"O8_H_2" 4 80 "239.077-365.218" 239.0765825642 -76.5432994494589 0.21374226060379 5.00560801167571 2.50251785714286 -"O6_H_1" 6 65 "223.118-293.197" 265.164165806035 -26.0443019937859 0.554703568827037 2.00232612936514 1.00094047619048 +"O4_H_4" 34 5 "143.034-339.252" 227.127382267807 51.3580490610349 0.116192915928226 2.00222457351421 0.441634453781513 "O5_H_5" 31 9 "199.06-353.231" 227.091557943633 33.123906036581 0.104461891095423 3.00330918709964 0.387490783410138 -"O5_H_2" 16 29 "219.122-359.278" 247.153417281641 -48.9074890350887 0.120168373038622 3.72785043570697e-05 0.688196428571429 -"O5_H_4" 25 16 "159.029-355.247" 299.185048812065 20.2884808281639 0.145312047916216 2.00222987389164 0.600622857142857 -"O7_H_2" 9 45 "195.05-349.221" 265.128242926885 -61.597225928828 0.180677725508874 6.00663774961929 1.33469047619048 -"O9_H_2" 5 70 "241.056-381.212" 269.086936878584 -39.0519817092756 0.341957510942861 8.00892782762214 2.20222857142857 -"O10_H_9" 6 67 "369.081-453.176" 369.080570529955 -48.6903435474702 0.10098321914748 2.00229830124614 1.16779761904762 -"O3_H_8" 7 61 "189.055-315.195" 315.195056096973 15.3981964259707 0.218850442793398 4.00443177147314 1.43 -"O4_H_8" 9 52 "205.05-387.252" 387.252481711364 -56.3837151335971 0.0436136413448345 12.0133884154185 1.55715873015873 -"O6_H_3" 20 23 "177.039-373.258" 345.226539852126 11.3393140788504 0.260614281337932 2.00221165341957 0.750782142857143 -"O8_H_13" 6 68 "343.045-427.138" 357.060661628738 51.6000460470045 0.16259969783224 4.00439854372114 1.16777380952381 +"O_H_8" 5 76 "171.081-269.19" 269.190034324818 -84.1542998489119 0.062211091207672 4.23693827867412e-05 1.60155714285714 +"O5_H_8" 14 33 "221.044-361.2" 249.075478055657 -52.2755612668809 0.0312113383863095 7.00778143987421 0.786510204081633 +"O6_H_1" 6 65 "223.118-293.197" 265.164165806035 -26.0443019937859 0.554703568827037 2.00232612936514 1.00094047619048 +"O8_H_2" 4 80 "239.077-365.218" 239.0765825642 -76.5432994494589 0.21374226060379 5.00560801167571 2.50251785714286 +"O3_H_5" 36 4 "125.023-419.351" 237.148279500834 43.9267963624442 0.0746045081170269 4.00447726198 0.611761904761905 "O10_H_2" 4 79 "285.082-425.238" 355.160039122111 -62.6454758053799 0.150072989997034 5.00556513080393 2.75278571428571 "O7_H_6" 8 55 "299.113-495.33" 313.128264107885 2.22863472776223 0.124302182854094 13.0144285819602 1.8769375 +"O7_H_7" 5 72 "297.097-451.27" 367.175497511433 -24.968314454426 0.0590075942636926 3.00340430136414 2.40247142857143 "O6_H_2" 12 36 "249.134-375.274" 347.242588877017 -31.515656260483 0.0710777260539349 6.00671922576264 0.834166666666667 -"O8_H_1" 5 69 "213.061-311.169" 311.16936123622 27.8251864824375 0.198145538844287 1.00111011193714 1.60154285714286 -"O6_H_7" 9 50 "253.071-407.242" 351.1796217 11.6976374801684 0.213201464774084 2.00233308426821 1.33469047619048 +"O6_H_3" 20 23 "177.039-373.258" 345.226539852126 11.3393140788504 0.260614281337932 2.00221165341957 0.750782142857143 "O6_H_4" 21 22 "245.102-413.289" 343.210931027628 48.7797586027353 0.121518345258972 2.00223904643693 0.619683673469388 -"O7_H_7" 5 72 "297.097-451.27" 367.175497511433 -24.968314454426 0.0590075942636926 3.00340430136414 2.40247142857143 +"O10_H_9" 6 67 "369.081-453.176" 369.080570529955 -48.6903435474702 0.10098321914748 2.00229830124614 1.16779761904762 "O6_H_6" 16 30 "241.07-381.227" 311.148738276314 28.8219252051272 0.252886832628825 2.002256704257 0.688200892857143 -"O4_H_11" 7 63 "311.127-367.19" 325.142794730784 678.501101324198 0.16842897219323 5.57584468603116e-05 0.714928571428571 -"O6_H_8" 8 58 "293.102-433.259" 321.133270127935 -31.8793775150894 0.0346098744441628 8.00895186897564 1.37640178571429 -"O6_H_5" 19 25 "243.086-425.289" 313.165444630826 39.0618868447997 0.126458583531792 4.00433919779814 0.737605263157895 +"O6_H_7" 9 50 "253.071-407.242" 351.1796217 11.6976374801684 0.213201464774084 2.00233308426821 1.33469047619048 +"O3_H_8" 7 61 "189.055-315.195" 315.195056096973 15.3981964259707 0.218850442793398 4.00443177147314 1.43 +"O8_H_7" 8 56 "313.091-495.295" 327.106681872755 -46.9363771060916 0.176094902356589 12.0134341270457 1.75182142857143 "O7_H_3" 9 46 "193.034-389.253" 333.190374703384 -41.3251708285862 0.107741039499114 4.00439445263429 1.66840476190476 -"O8_H_4" 13 35 "305.124-445.28" 347.169662029247 166.713963385144 0.814025833051634 3.00332210936914 0.847010989010989 +"O4_H_11" 7 63 "311.127-367.19" 325.142794730784 678.501101324198 0.16842897219323 5.57584468603116e-05 0.714928571428571 "O7_H_5" 12 38 "273.097-427.268" 329.158937066272 -2.22863472776223 0.15947640466632 4.34917158794893e-08 1.00101785714286 "O9_H_4" 9 48 "349.149-447.258" 363.164041941685 -9.44164093073756 0.43055033575674 1.00104776138443 0.889753968253968 "O9_H_5" 11 43 "291.071-445.244" 389.180110794612 80.5596268067837 0.0927891530123678 6.006715492948 1.09203246753247 -"O9_H_9" 7 62 "339.071-479.226" 367.101864488525 -18.5226214411156 0.0271291741355916 2.00223672353814 1.57301020408163 +"O8_H_1" 5 69 "213.061-311.169" 311.16936123622 27.8251864824375 0.198145538844287 1.00111011193714 1.60154285714286 +"O8_H_13" 6 68 "343.045-427.138" 357.060661628738 51.6000460470045 0.16259969783224 4.00439854372114 1.16777380952381 +"O6_H_8" 8 58 "293.102-433.259" 321.133270127935 -31.8793775150894 0.0346098744441628 8.00895186897564 1.37640178571429 +"O4_H_8" 9 52 "205.05-387.252" 387.252481711364 -56.3837151335971 0.0436136413448345 12.0133884154185 1.55715873015873 +"O8_H_4" 13 35 "305.124-445.28" 347.169662029247 166.713963385144 0.814025833051634 3.00332210936914 0.847010989010989 "O8_H_5" 11 42 "331.138-429.247" 387.200331561661 24.9699398397972 0.686337154705757 4.00442631676493 0.72798051948052 -"O8_H_3" 4 81 "223.045-363.202" 363.201194044798 -33.8039575557239 0.0980859141223997 6.624520485892e-05 2.75280357142857 +"O9_H_9" 7 62 "339.071-479.226" 367.101864488525 -18.5226214411156 0.0271291741355916 2.00223672353814 1.57301020408163 +"O6_H_5" 19 25 "243.086-425.289" 313.165444630826 39.0618868447997 0.126458583531792 4.00433919779814 0.737605263157895 "O7_H_4" 11 40 "233.066-415.268" 359.206083268496 -11.5251682369853 0.136136287521764 1.00112104522922 1.27403896103896 -"O8_H_7" 8 56 "313.091-495.295" 327.106681872755 -46.9363771060916 0.176094902356589 12.0134341270457 1.75182142857143 +"O8_H_3" 4 81 "223.045-363.202" 363.201194044798 -33.8039575557239 0.0980859141223997 6.624520485892e-05 2.75280357142857 +"O10_H_3" 7 59 "381.175-465.268" 409.206584131861 2.6997318710302 0.0702879797813004 2.00225558483757 1.00094897959184 "O10_H_8" 8 57 "357.081-497.238" 497.238160145162 59.2705647399778 0.623098899641715 4.00454302359757 1.37640178571429 -"O10_H_6" 6 66 "319.065-487.254" 431.190612941439 -34.0254140710475 0.137560981917351 1.00109561738814 2.16891666666667 +"O9_H_8" 5 75 "355.103-481.243" 425.179504475429 5.47210675676836 0.0313350772541183 4.00452126604079 2.002 +"O8_H_8" 5 74 "325.091-493.279" 409.186591363892 -3.52745644167617 0.282731672009641 4.00447886081779 2.60268571428571 +"O9_H_3" 5 71 "337.148-407.227" 407.22659111443 -2.69973187103022 0.154668199534351 5.00558384623686 1.20112857142857 "O8_H_6" 14 31 "343.138-483.296" 413.215785206654 -23.4991175933365 0.0491534377465991 2.00220655055393 0.786520408163265 +"O10_H_4" 9 47 "309.081-491.284" 435.222060757962 4.7511651696338 0.655346847143645 2.00227542877 1.55716666666667 "O10_H_5" 11 41 "307.066-489.268" 447.222095357102 37.0072864154341 0.0767372225093416 5.00552269260135 1.27403896103896 +"O10_H_6" 6 66 "319.065-487.254" 431.190612941439 -34.0254140710475 0.137560981917351 1.00109561738814 2.16891666666667 "O4_H_6" 38 1 "181.05-419.315" 419.31504119354 167.793499583949 0.081663692111767 10.0111644740629 0.474182330827068 -"O9_H_3" 5 71 "337.148-407.227" 407.22659111443 -2.69973187103022 0.154668199534351 5.00558384623686 1.20112857142857 -"O10_H_3" 7 59 "381.175-465.268" 409.206584131861 2.6997318710302 0.0702879797813004 2.00225558483757 1.00094897959184 -"O8_H_8" 5 75 "325.091-493.279" 409.186591363892 -3.52745644167617 0.282731672009641 4.00447886081779 2.60268571428571 -"O9_H_6" 10 44 "303.07-499.289" 415.195395703443 -21.7793592335313 0.166622042493807 3.00330370738879 1.50156428571429 "O9_H_7" 9 51 "329.086-497.274" 469.243345845043 -12.5358423709044 0.297185663031711 4.00454498002479 1.44593650793651 -"O9_H_8" 5 76 "355.103-481.243" 425.179504475429 5.47210675676836 0.0313350772541183 4.00452126604079 2.002 -"O10_H_4" 9 47 "309.081-491.284" 435.222060757962 4.7511651696338 0.655346847143645 2.00227542877 1.55716666666667 +"O9_H_6" 10 44 "303.07-499.289" 415.195395703443 -21.7793592335313 0.166622042493807 3.00330370738879 1.50156428571429 From ea95fcb181d177630cf07a8b7e8ba22fb0229275 Mon Sep 17 00:00:00 2001 From: KristinaGomoryova Date: Thu, 12 Sep 2024 14:24:40 +0200 Subject: [PATCH 6/8] fixed galaxy wrapper versions --- tools/mfassignr/mfassignr_isofiltr.xml | 2 +- tools/mfassignr/mfassignr_snplot.xml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/mfassignr/mfassignr_isofiltr.xml b/tools/mfassignr/mfassignr_isofiltr.xml index 51fe850ce..cf0423d23 100644 --- a/tools/mfassignr/mfassignr_isofiltr.xml +++ b/tools/mfassignr/mfassignr_isofiltr.xml @@ -1,4 +1,4 @@ - + Separates likely isotopic masses from monoisotopic masses in a mass list macros.xml diff --git a/tools/mfassignr/mfassignr_snplot.xml b/tools/mfassignr/mfassignr_snplot.xml index 54c80e5bb..ebe0ce563 100644 --- a/tools/mfassignr/mfassignr_snplot.xml +++ b/tools/mfassignr/mfassignr_snplot.xml @@ -1,4 +1,4 @@ - + Noise level assessment using the SNplot function. macros.xml From 2ab8e74716f5e943586a5008c2f512c999eae878 Mon Sep 17 00:00:00 2001 From: hechth Date: Fri, 13 Sep 2024 11:29:15 +0200 Subject: [PATCH 7/8] updated output to fit biocontainer --- .../test-data/recallist/recal_series.tabular | 100 +++++++++--------- 1 file changed, 50 insertions(+), 50 deletions(-) diff --git a/tools/mfassignr/test-data/recallist/recal_series.tabular b/tools/mfassignr/test-data/recallist/recal_series.tabular index f93e37974..2c82bd06f 100644 --- a/tools/mfassignr/test-data/recallist/recal_series.tabular +++ b/tools/mfassignr/test-data/recallist/recal_series.tabular @@ -1,82 +1,82 @@ "Series" "Number.Observed" "Series.Index" "Mass.Range" "Tall.Peak" "Abundance.Score" "Peak.Score" "Peak.Distance" "Series.Score" -"O2_H_4" 33 6 "111.044-279.231" 167.106692449667 82.4236049322032 0.286865201338275 4.00445257623936 0.394344155844156 -"O2_H_3" 23 19 "113.06-253.216" 169.122270213149 4.76056043166079 0.0701292750649239 8.28695842106494e-12 0.478745341614907 -"O3_H_7" 33 7 "149.023-415.32" 177.05459583337 -10.9317163240029 0.195437412108535 4.0044736834895 0.606703463203463 -"O2_H_7" 14 32 "147.044-287.2" 189.091144991185 8.83386407948655 0.147303531551518 2.00219708641086 0.786510204081633 -"O3_H_2" 19 24 "117.055-299.257" 145.085900628212 6.27902654417553 0.802218975083 3.00336379805057 0.737601503759398 -"O3_H_3" 31 8 "115.039-297.242" 185.117196150203 47.4227725825158 0.778828196734631 1.00111893363993 0.45208064516129 -"O4_H_1" 8 53 "177.112-359.316" 177.112147092172 -26.2941074418532 0.151915356730647 2.00222462284679 1.75182142857143 -"O2_H_2" 27 13 "115.075-283.262" 171.137877553161 -69.1344724131683 0.207568470854973 1.00110628326907 0.481976190476191 +"_H_4" 8 54 "121.101-177.164" 121.101133005817 -40.744548219864 0.513008460106113 2.0022239614575 0.6255625 +"_H_5" 7 60 "119.085-203.179" 119.085478343665 0 0.00189700255432302 2.002230609633 1.00095918367347 +"_H_6" 9 49 "117.07-173.133" 145.101380561463 -56.0021549559649 0.13569292865165 2.00220483719043 0.556055555555556 "O_H_3" 12 37 "125.096-265.253" 153.127570993099 -31.622351105407 0.0015695541785917 4.0916000492481e-08 0.91760119047619 "O_H_4" 24 18 "123.08-235.205" 151.111735640747 -28.2884966922516 0.623476031387814 1.00110604074271 0.375372023809524 "O_H_5" 18 27 "121.064-233.19" 149.096105311228 21.4305154780686 0.352916430267584 2.00223805817479 0.5005 "O_H_6" 17 28 "119.049-273.221" 175.111612481644 -9.97452232152313 0.0274294484213061 1.00111137429357 0.706605042016807 "O_H_7" 12 39 "131.049-299.236" 131.049175570564 172.333212266955 0.840925082711506 1.00111591861886 1.08444642857143 "O2_H_6" 26 15 "121.028-275.2" 135.044203360548 132.070890535917 0.00790053195276584 1.00111745248393 0.462010989010989 -"_H_4" 8 54 "121.101-177.164" 121.101133005817 -40.744548219864 0.513008460106113 2.0022239614575 0.6255625 -"_H_5" 7 60 "119.085-203.179" 119.085478343665 0 0.00189700255432302 2.002230609633 1.00095918367347 -"_H_6" 9 49 "117.07-173.133" 145.101380561463 -56.0021549559649 0.13569292865165 2.00220483719043 0.556055555555556 -"O2_H_11" 5 78 "209.06-391.263" 223.074691790747 132.732152227999 0.540579659159889 1.00107229090536 2.8029 -"O5_H_4" 25 16 "159.029-355.247" 299.185048812065 20.2884808281639 0.145312047916216 2.00222987389164 0.600622857142857 -"O7_H_2" 9 45 "195.05-349.221" 265.128242926885 -61.597225928828 0.180677725508874 6.00663774961929 1.33469047619048 -"O2_H_5" 37 2 "123.044-431.389" 221.153498294039 30.1182563966444 0.265731820127386 2.00224719208636 0.622287644787645 -"O5_H_2" 16 29 "219.122-359.278" 247.153417281641 -48.9074890350887 0.120168373038622 3.72785043570697e-05 0.688196428571429 -"O4_H_2" 21 21 "161.081-371.315" 203.127702568166 14.8126016290571 0.216169485485103 1.00111575924557 0.762700680272109 -"O2_H_8" 5 73 "187.076-355.262" 229.122456513599 -51.6968737595267 0.273206935258389 5.00556212952736 2.60265714285714 +"O2_H_7" 14 32 "147.044-287.2" 189.091144991185 8.83386407948655 0.147303531551518 2.00219708641086 0.786510204081633 +"O2_H_3" 23 19 "113.06-253.216" 169.122270213149 4.76056043166079 0.0701292750649239 8.28695842106494e-12 0.478745341614907 +"O2_H_4" 33 6 "111.044-279.231" 167.106692449667 82.4236049322032 0.286865201338275 4.00445257623936 0.394344155844156 +"O3_H_2" 19 24 "117.055-299.257" 145.085900628212 6.27902654417553 0.802218975083 3.00336379805057 0.737601503759398 +"O3_H_3" 31 8 "115.039-297.242" 185.117196150203 47.4227725825158 0.778828196734631 1.00111893363993 0.45208064516129 +"O3_H_7" 33 7 "149.023-415.32" 177.05459583337 -10.9317163240029 0.195437412108535 4.0044736834895 0.606703463203463 +"O4_H_1" 8 53 "177.112-359.316" 177.112147092172 -26.2941074418532 0.151915356730647 2.00222462284679 1.75182142857143 +"O2_H_2" 27 13 "115.075-283.262" 171.137877553161 -69.1344724131683 0.207568470854973 1.00110628326907 0.481976190476191 "O3_H_12" 14 34 "251.07-279.102" 279.101165261479 65.2340182235317 0.149300279614808 0 0.214448979591837 -"O5_H_6" 28 12 "211.06-407.278" 267.122418171045 -8.32628083030643 0.079441195728107 3.82635832149195e-05 0.536270408163265 -"O9_H_2" 5 70 "241.056-381.212" 269.086936878584 -39.0519817092756 0.341957510942861 8.00892782762214 2.20222857142857 +"O2_H_8" 5 74 "187.076-355.262" 229.122456513599 -51.6968737595267 0.273206935258389 5.00556212952736 2.60265714285714 +"O3_H_5" 36 4 "125.023-419.351" 237.148279500834 43.9267963624442 0.0746045081170269 4.00447726198 0.611761904761905 +"O2_H_11" 5 78 "209.06-391.263" 223.074691790747 132.732152227999 0.540579659159889 1.00107229090536 2.8029 +"O_H_8" 5 73 "171.081-269.19" 269.190034324818 -84.1542998489119 0.062211091207672 4.23693827867412e-05 1.60155714285714 "O3_H_4" 36 3 "127.039-323.257" 239.16391307677 37.1217086846939 0.117558310016219 4.00445515003443 0.417099206349206 "O4_H_3" 30 10 "145.049-341.268" 229.143400253236 23.742221018427 0.0948022540425468 2.00221116860679 0.500521428571428 -"O3_H_6" 27 14 "151.039-319.227" 221.116873599366 8.32628083030641 0.0284160198840399 5.00556424587978 0.481978835978836 +"O2_H_5" 37 2 "123.044-431.389" 221.153498294039 30.1182563966444 0.265731820127386 2.00224719208636 0.622287644787645 "O4_H_5" 30 11 "141.018-337.236" 253.143063541297 45.0295848929684 0.329810765327225 2.00223138994564 0.500519047619048 -"O5_H_3" 22 20 "189.076-357.264" 245.138110912711 20.2587245791274 0.00524719019601846 2.00224152631921 0.591519480519481 +"O4_H_2" 21 21 "161.081-371.315" 203.127702568166 14.8126016290571 0.216169485485103 1.00111575924557 0.762700680272109 "O4_H_7" 25 17 "193.049-431.317" 277.143094912085 -39.7124352799229 0.0207206865928199 6.00667325540743 0.720765714285714 +"O4_H_4" 34 5 "143.034-339.252" 227.127382267807 51.3580490610349 0.116192915928226 2.00222457351421 0.441634453781513 +"O3_H_6" 27 14 "151.039-319.227" 221.116873599366 8.32628083030641 0.0284160198840399 5.00556424587978 0.481978835978836 +"O5_H_6" 28 12 "211.06-407.278" 267.122418171045 -8.32628083030643 0.079441195728107 3.82635832149195e-05 0.536270408163265 +"O5_H_3" 22 20 "189.076-357.264" 245.138110912711 20.2587245791274 0.00524719019601846 2.00224152631921 0.591519480519481 +"O5_H_8" 14 33 "221.044-361.2" 249.075478055657 -52.2755612668809 0.0312113383863095 7.00778143987421 0.786510204081633 "O4_H_10" 5 77 "229.049-327.159" 299.127418810834 -66.343276651767 0.448794298026244 5.005572359656 1.60157142857143 "O5_H_1" 6 64 "207.123-263.185" 249.169399166473 -68.7758170029675 0.231338729878438 3.00334324467536 0.834071428571429 "O5_H_7" 19 26 "209.044-405.263" 293.138129661566 -62.1139158480097 0.339103327929671 4.0044895110515 0.790296992481203 -"O4_H_4" 34 5 "143.034-339.252" 227.127382267807 51.3580490610349 0.116192915928226 2.00222457351421 0.441634453781513 -"O5_H_5" 31 9 "199.06-353.231" 227.091557943633 33.123906036581 0.104461891095423 3.00330918709964 0.387490783410138 -"O_H_8" 5 76 "171.081-269.19" 269.190034324818 -84.1542998489119 0.062211091207672 4.23693827867412e-05 1.60155714285714 -"O5_H_8" 14 33 "221.044-361.2" 249.075478055657 -52.2755612668809 0.0312113383863095 7.00778143987421 0.786510204081633 -"O6_H_1" 6 65 "223.118-293.197" 265.164165806035 -26.0443019937859 0.554703568827037 2.00232612936514 1.00094047619048 "O8_H_2" 4 80 "239.077-365.218" 239.0765825642 -76.5432994494589 0.21374226060379 5.00560801167571 2.50251785714286 -"O3_H_5" 36 4 "125.023-419.351" 237.148279500834 43.9267963624442 0.0746045081170269 4.00447726198 0.611761904761905 +"O6_H_1" 6 65 "223.118-293.197" 265.164165806035 -26.0443019937859 0.554703568827037 2.00232612936514 1.00094047619048 +"O5_H_5" 31 9 "199.06-353.231" 227.091557943633 33.123906036581 0.104461891095423 3.00330918709964 0.387490783410138 +"O5_H_2" 16 29 "219.122-359.278" 247.153417281641 -48.9074890350887 0.120168373038622 3.72785043570697e-05 0.688196428571429 +"O5_H_4" 25 16 "159.029-355.247" 299.185048812065 20.2884808281639 0.145312047916216 2.00222987389164 0.600622857142857 +"O7_H_2" 9 45 "195.05-349.221" 265.128242926885 -61.597225928828 0.180677725508874 6.00663774961929 1.33469047619048 +"O9_H_2" 5 70 "241.056-381.212" 269.086936878584 -39.0519817092756 0.341957510942861 8.00892782762214 2.20222857142857 +"O10_H_9" 6 67 "369.081-453.176" 369.080570529955 -48.6903435474702 0.10098321914748 2.00229830124614 1.16779761904762 +"O3_H_8" 7 61 "189.055-315.195" 315.195056096973 15.3981964259707 0.218850442793398 4.00443177147314 1.43 +"O4_H_8" 9 52 "205.05-387.252" 387.252481711364 -56.3837151335971 0.0436136413448345 12.0133884154185 1.55715873015873 +"O6_H_3" 20 23 "177.039-373.258" 345.226539852126 11.3393140788504 0.260614281337932 2.00221165341957 0.750782142857143 +"O8_H_13" 6 68 "343.045-427.138" 357.060661628738 51.6000460470045 0.16259969783224 4.00439854372114 1.16777380952381 "O10_H_2" 4 79 "285.082-425.238" 355.160039122111 -62.6454758053799 0.150072989997034 5.00556513080393 2.75278571428571 "O7_H_6" 8 55 "299.113-495.33" 313.128264107885 2.22863472776223 0.124302182854094 13.0144285819602 1.8769375 -"O7_H_7" 5 72 "297.097-451.27" 367.175497511433 -24.968314454426 0.0590075942636926 3.00340430136414 2.40247142857143 "O6_H_2" 12 36 "249.134-375.274" 347.242588877017 -31.515656260483 0.0710777260539349 6.00671922576264 0.834166666666667 -"O6_H_3" 20 23 "177.039-373.258" 345.226539852126 11.3393140788504 0.260614281337932 2.00221165341957 0.750782142857143 +"O8_H_1" 5 69 "213.061-311.169" 311.16936123622 27.8251864824375 0.198145538844287 1.00111011193714 1.60154285714286 +"O6_H_7" 9 50 "253.071-407.242" 351.1796217 11.6976374801684 0.213201464774084 2.00233308426821 1.33469047619048 "O6_H_4" 21 22 "245.102-413.289" 343.210931027628 48.7797586027353 0.121518345258972 2.00223904643693 0.619683673469388 -"O10_H_9" 6 67 "369.081-453.176" 369.080570529955 -48.6903435474702 0.10098321914748 2.00229830124614 1.16779761904762 +"O7_H_7" 5 72 "297.097-451.27" 367.175497511433 -24.968314454426 0.0590075942636926 3.00340430136414 2.40247142857143 "O6_H_6" 16 30 "241.07-381.227" 311.148738276314 28.8219252051272 0.252886832628825 2.002256704257 0.688200892857143 -"O6_H_7" 9 50 "253.071-407.242" 351.1796217 11.6976374801684 0.213201464774084 2.00233308426821 1.33469047619048 -"O3_H_8" 7 61 "189.055-315.195" 315.195056096973 15.3981964259707 0.218850442793398 4.00443177147314 1.43 -"O8_H_7" 8 56 "313.091-495.295" 327.106681872755 -46.9363771060916 0.176094902356589 12.0134341270457 1.75182142857143 -"O7_H_3" 9 46 "193.034-389.253" 333.190374703384 -41.3251708285862 0.107741039499114 4.00439445263429 1.66840476190476 "O4_H_11" 7 63 "311.127-367.19" 325.142794730784 678.501101324198 0.16842897219323 5.57584468603116e-05 0.714928571428571 +"O6_H_8" 8 58 "293.102-433.259" 321.133270127935 -31.8793775150894 0.0346098744441628 8.00895186897564 1.37640178571429 +"O6_H_5" 19 25 "243.086-425.289" 313.165444630826 39.0618868447997 0.126458583531792 4.00433919779814 0.737605263157895 +"O7_H_3" 9 46 "193.034-389.253" 333.190374703384 -41.3251708285862 0.107741039499114 4.00439445263429 1.66840476190476 +"O8_H_4" 13 35 "305.124-445.28" 347.169662029247 166.713963385144 0.814025833051634 3.00332210936914 0.847010989010989 "O7_H_5" 12 38 "273.097-427.268" 329.158937066272 -2.22863472776223 0.15947640466632 4.34917158794893e-08 1.00101785714286 "O9_H_4" 9 48 "349.149-447.258" 363.164041941685 -9.44164093073756 0.43055033575674 1.00104776138443 0.889753968253968 "O9_H_5" 11 43 "291.071-445.244" 389.180110794612 80.5596268067837 0.0927891530123678 6.006715492948 1.09203246753247 -"O8_H_1" 5 69 "213.061-311.169" 311.16936123622 27.8251864824375 0.198145538844287 1.00111011193714 1.60154285714286 -"O8_H_13" 6 68 "343.045-427.138" 357.060661628738 51.6000460470045 0.16259969783224 4.00439854372114 1.16777380952381 -"O6_H_8" 8 58 "293.102-433.259" 321.133270127935 -31.8793775150894 0.0346098744441628 8.00895186897564 1.37640178571429 -"O4_H_8" 9 52 "205.05-387.252" 387.252481711364 -56.3837151335971 0.0436136413448345 12.0133884154185 1.55715873015873 -"O8_H_4" 13 35 "305.124-445.28" 347.169662029247 166.713963385144 0.814025833051634 3.00332210936914 0.847010989010989 -"O8_H_5" 11 42 "331.138-429.247" 387.200331561661 24.9699398397972 0.686337154705757 4.00442631676493 0.72798051948052 "O9_H_9" 7 62 "339.071-479.226" 367.101864488525 -18.5226214411156 0.0271291741355916 2.00223672353814 1.57301020408163 -"O6_H_5" 19 25 "243.086-425.289" 313.165444630826 39.0618868447997 0.126458583531792 4.00433919779814 0.737605263157895 -"O7_H_4" 11 40 "233.066-415.268" 359.206083268496 -11.5251682369853 0.136136287521764 1.00112104522922 1.27403896103896 +"O8_H_5" 11 42 "331.138-429.247" 387.200331561661 24.9699398397972 0.686337154705757 4.00442631676493 0.72798051948052 "O8_H_3" 4 81 "223.045-363.202" 363.201194044798 -33.8039575557239 0.0980859141223997 6.624520485892e-05 2.75280357142857 -"O10_H_3" 7 59 "381.175-465.268" 409.206584131861 2.6997318710302 0.0702879797813004 2.00225558483757 1.00094897959184 +"O7_H_4" 11 40 "233.066-415.268" 359.206083268496 -11.5251682369853 0.136136287521764 1.00112104522922 1.27403896103896 +"O8_H_7" 8 56 "313.091-495.295" 327.106681872755 -46.9363771060916 0.176094902356589 12.0134341270457 1.75182142857143 "O10_H_8" 8 57 "357.081-497.238" 497.238160145162 59.2705647399778 0.623098899641715 4.00454302359757 1.37640178571429 -"O9_H_8" 5 75 "355.103-481.243" 425.179504475429 5.47210675676836 0.0313350772541183 4.00452126604079 2.002 -"O8_H_8" 5 74 "325.091-493.279" 409.186591363892 -3.52745644167617 0.282731672009641 4.00447886081779 2.60268571428571 -"O9_H_3" 5 71 "337.148-407.227" 407.22659111443 -2.69973187103022 0.154668199534351 5.00558384623686 1.20112857142857 +"O10_H_6" 6 66 "319.065-487.254" 431.190612941439 -34.0254140710475 0.137560981917351 1.00109561738814 2.16891666666667 "O8_H_6" 14 31 "343.138-483.296" 413.215785206654 -23.4991175933365 0.0491534377465991 2.00220655055393 0.786520408163265 -"O10_H_4" 9 47 "309.081-491.284" 435.222060757962 4.7511651696338 0.655346847143645 2.00227542877 1.55716666666667 "O10_H_5" 11 41 "307.066-489.268" 447.222095357102 37.0072864154341 0.0767372225093416 5.00552269260135 1.27403896103896 -"O10_H_6" 6 66 "319.065-487.254" 431.190612941439 -34.0254140710475 0.137560981917351 1.00109561738814 2.16891666666667 "O4_H_6" 38 1 "181.05-419.315" 419.31504119354 167.793499583949 0.081663692111767 10.0111644740629 0.474182330827068 -"O9_H_7" 9 51 "329.086-497.274" 469.243345845043 -12.5358423709044 0.297185663031711 4.00454498002479 1.44593650793651 +"O9_H_3" 5 71 "337.148-407.227" 407.22659111443 -2.69973187103022 0.154668199534351 5.00558384623686 1.20112857142857 +"O10_H_3" 7 59 "381.175-465.268" 409.206584131861 2.6997318710302 0.0702879797813004 2.00225558483757 1.00094897959184 +"O8_H_8" 5 75 "325.091-493.279" 409.186591363892 -3.52745644167617 0.282731672009641 4.00447886081779 2.60268571428571 "O9_H_6" 10 44 "303.07-499.289" 415.195395703443 -21.7793592335313 0.166622042493807 3.00330370738879 1.50156428571429 +"O9_H_7" 9 51 "329.086-497.274" 469.243345845043 -12.5358423709044 0.297185663031711 4.00454498002479 1.44593650793651 +"O9_H_8" 5 76 "355.103-481.243" 425.179504475429 5.47210675676836 0.0313350772541183 4.00452126604079 2.002 +"O10_H_4" 9 47 "309.081-491.284" 435.222060757962 4.7511651696338 0.655346847143645 2.00227542877 1.55716666666667 From 14316e78ecd5a9358da61f6220f1b11ecb27ae10 Mon Sep 17 00:00:00 2001 From: hechth Date: Fri, 13 Sep 2024 11:46:35 +0200 Subject: [PATCH 8/8] updated all test files --- .../findrecalseries/selected_series.tabular | 2 +- .../test-data/recal/recalibrants.tabular | 1497 ++++++++--------- 2 files changed, 677 insertions(+), 822 deletions(-) diff --git a/tools/mfassignr/test-data/findrecalseries/selected_series.tabular b/tools/mfassignr/test-data/findrecalseries/selected_series.tabular index f236e8e93..b4d0dbe91 100644 --- a/tools/mfassignr/test-data/findrecalseries/selected_series.tabular +++ b/tools/mfassignr/test-data/findrecalseries/selected_series.tabular @@ -3,4 +3,4 @@ "O2_H_6" 437.136255030871 504.562 129.612788237483 2723.59808058946 "O_H_7 O2_H_6 O2_H_11" 3794.90912385781 "O2_H_11" 437.136255030871 504.562 129.612788237483 2723.59808058946 "O_H_7 O2_H_6 O2_H_11" 3794.90912385781 "O4_H_11" 943.304144088114 392.438 134.36084248065 1826.47532994759 "O2_H_6 O2_H_11 O4_H_11" 3296.57831651636 -"O3_H_12" 330.037060987448 364.407 135.12153276257 1826.47538570915 "O2_H_6 O2_H_11 O3_H_12" 2656.04097945917 +"O3_H_12" 330.037060987448 364.407 135.12153276257 1826.47538570915 "O2_H_6 O3_H_12 O2_H_11" 2656.04097945917 diff --git a/tools/mfassignr/test-data/recal/recalibrants.tabular b/tools/mfassignr/test-data/recal/recalibrants.tabular index 2e83121fe..761eacde3 100644 --- a/tools/mfassignr/test-data/recal/recalibrants.tabular +++ b/tools/mfassignr/test-data/recal/recalibrants.tabular @@ -1,822 +1,677 @@ "abundance" "exp_mass" "theor_mass" "recal_err" "orig_err" -111.043788975043 "C6H6O2" 111.04405588816 3.1889989977506 2.40366865986198 -113.059668300037 "C6H8O2" 113.05970595196 1.11835886060138 0.333026896519085 -113.059750299613 "C6H8O2" 113.05970595196 0.393082680931145 0.392249852667782 -115.038996485973 "C5H6O3" 115.03897051046 0.559534893693381 0.225797509158619 -115.054231533359 "C9H6" 115.05422664356 0.742832307842503 0.0424999510570841 -115.075265540226 "C6H10O2" 115.07535601576 1.57156019016812 0.786228582096749 -115.075431411708 "C6H10O2" 115.07535601576 0.130145125563512 0.65518761455654 -117.054617173705 "C5H8O3" 117.05462057426 0.814383213185983 0.0290510104201631 -119.049041072813 "C8H6O" 119.04914126586 1.6269423981281 0.841610833463941 -121.028406955477 "C7H4O2" 121.02840582436 0.775986352575857 0.00934588037431393 -121.028559025627 "C7H4O2" 121.02840582436 0.480495789436945 1.2658290090465 -121.028559025773 "C7H4O2" 121.02840582436 0.480496995784499 1.26583021539405 -121.064480614559 "C8H8O" 121.06479132966 3.35184932416508 2.56651911411759 -121.064772496781 "C8H8O" 121.06479132966 0.940892434269921 0.155560330847126 -121.064839051124 "C8H8O" 121.06479132966 0.391151341135464 0.394181194019159 -121.101133005817 "C9H12" 121.10117683496 1.1472536347755 0.361921693424699 -123.044127955122 "C7H6O2" 123.04405588816 0.19963221047855 0.585700475091766 -123.044311353059 "C7H6O2" 123.04405588816 1.29087289077801 2.07620674688039 -123.044312115776 "C7H6O2" 123.04405588816 1.29707161684569 2.08240547779882 -123.08040073282 "C8H10O" 123.08044139346 1.11569022242547 0.330358256357986 -123.080583711079 "C8H10O" 123.08044139346 0.370964466437218 1.15629760003515 -123.080584214953 "C8H10O" 123.08044139346 0.375058322471712 1.16039145930252 -123.116871592357 "C9H14" 123.11682689876 0.422314732107153 0.363017778564131 -125.023382532151 "C6H4O3" 125.02332044666 0.288741333366977 0.496591282232818 -125.059595214589 "C7H8O2" 125.05970595196 1.67080755264199 0.885476022511153 -125.059596220818 "C7H8O2" 125.05970595196 1.66276157016248 0.87743003366822 -125.059782634153 "C7H8O2" 125.05970595196 0.172168039800937 0.613164667335975 -125.059782634211 "C7H8O2" 125.05970595196 0.172167575952821 0.61316513118409 -125.096198635223 "C8H12O" 125.09609145726 0.0714321832164161 0.856765081577565 -127.038973541025 "C6H6O3" 127.03897051046 0.761476847918057 0.0238553963795354 -127.039058673322 "C6H6O3" 127.03897051046 0.0913499585234999 0.693982812085595 -127.039058673366 "C6H6O3" 127.03897051046 0.0913496121982265 0.693983158410868 -127.039058916922 "C6H6O3" 127.03897051046 0.089432438150662 0.695900333912641 -127.075190047638 "C7H10O2" 127.07535601576 2.09139184918073 1.30606064932025 -127.075382018668 "C7H10O2" 127.07535601576 0.580706494855921 0.204625891410509 -127.075574244373 "C7H10O2" 127.07535601576 0.931982983827317 1.71731655806531 -129.054679883577 "C6H8O3" 129.05462057426 0.325765027374283 0.459567559202915 -129.054876865156 "C6H8O3" 129.05462057426 1.20057648172766 1.98591026679695 -129.09108390255 "C7H12O2" 129.09100607956 0.182479004030675 0.602853694901326 -131.049175570564 "C9H6O" 131.04914126586 0.523562657821789 0.261769773312007 -131.049376883118 "C9H6O" 131.04914126586 1.01259693805908 1.79793057568662 -131.070314874347 "C6H10O3" 131.07027063806 0.447831951646476 0.337500538959506 -133.064927298151 "C9H8O" 133.06479132966 0.2364886696895 1.02182169769629 -135.044116878167 "C8H6O2" 135.04405588816 0.333702135626402 0.451630444592379 -135.044203360548 "C8H6O2" 135.04405588816 0.306698602674593 1.09203168589875 -135.044327465856 "C8H6O2" 135.04405588816 1.22569655264716 2.01103035754722 -135.080555334188 "C9H10O" 135.08044139346 0.0581698932868299 0.84350278118667 -137.059611 "C8H8O2" 137.05970595196 1.47810976210226 0.692778080641059 -137.059829579825 "C8H8O2" 137.05970595196 0.116667140541875 0.90200007450193 -137.096008386905 "C9H12O" 137.09609145726 1.39125970964083 0.60592795987589 -137.096008386934 "C9H12O" 137.09609145726 1.39125949818226 0.605927748417319 -137.0962229778 "C9H12O" 137.09609145726 0.173998090339685 0.959331069259402 -137.096223261009 "C9H12O" 137.09609145726 0.176063858560256 0.961396839138472 -137.132634373636 "C10H16" 137.13247696256 0.3625428501591 1.14787597722877 -139.03868912953 "C7H6O3" 139.03897051046 2.80908648651492 2.0237558502023 -139.075436413401 "C8H10O2" 139.07535601576 0.207245782546127 0.578086896938466 -139.075437251552 "C8H10O2" 139.07535601576 0.201219191470623 0.584113492918656 -139.075438077895 "C8H10O2" 139.07535601576 0.195277503380149 0.590055185505093 -139.075657338995 "C8H10O2" 139.07535601576 1.38128454236308 2.16661846947731 -139.111759045347 "C9H14O" 139.11174152106 0.659359586283242 0.125972738153041 -139.111759327331 "C9H14O" 139.11174152106 0.657332555565797 0.127999770504954 -139.148095860121 "C10H18" 139.14812702636 1.00931091051022 0.223978860868576 -122.031729582056 "C7H4O2" 122.03176082436 1.04134983315513 0.256017808634792 -122.031910477811 "C7H4O2" 122.03176082436 0.441015181543575 1.22634837023555 -122.031910477811 "C7H4O2" 122.03176082436 0.441015181543575 1.22634837023555 -122.068097517923 "C8H8O" 122.06814632966 1.18520475686234 0.399872845375484 -122.068097517923 "C8H8O" 122.06814632966 1.18520475686234 0.399872845375484 -122.068097517923 "C8H8O" 122.06814632966 1.18520475686234 0.399872845375484 -122.104664227996 "C9H12" 122.10453183496 0.298926728884466 1.08425980598551 -128.042378298237 "C6H6O3" 128.04232551046 0.373064365588411 0.412268183738197 -128.042378298237 "C6H6O3" 128.04232551046 0.373064365588411 0.412268183738197 -128.042378298237 "C6H6O3" 128.04232551046 0.373064365588411 0.412268183738197 -128.042378298237 "C6H6O3" 128.04232551046 0.373064365588411 0.412268183738197 -132.0524023 "C9H6O" 132.05249626586 1.49691124774449 0.711579581090286 -132.0524023 "C9H6O" 132.05249626586 1.49691124774449 0.711579581090286 -138.062769711912 "C8H8O2" 138.06306095196 2.89480174816977 2.10947117927005 -138.063314108629 "C8H8O2" 138.06306095196 1.04829704794501 1.83363071360192 -141.054554284737 "C7H8O3" 141.05462057426 0.544155573831268 0.469956409333832 -141.054650141006 "C7H8O3" 141.05462057426 0.135412819525049 0.209612034396073 -141.054650141064 "C7H8O3" 141.05462057426 0.135413230775022 0.209612445646046 -141.09107540126 "C8H12O2" 141.09100607956 0.417126908650458 0.491326144286016 -141.127515919829 "C9H16O" 141.12739158486 0.806813043489946 0.881012308136338 -143.033758803031 "C6H6O4" 143.03388513276 0.957414526201574 0.883215392508232 -143.070445649753 "C7H10O3" 143.07027063806 1.14905759067566 1.22325688074734 -143.07067556283 "C7H10O3" 143.07027063806 2.75605154486566 2.83025095413071 -143.106506817917 "C8H14O2" 143.10665614336 1.11765473061555 1.04345560876575 -143.106736833058 "C8H14O2" 143.10665614336 0.489643840572447 0.563843081585299 -145.049414812923 "C6H8O4" 145.04953519656 0.904147588174715 0.829948450502715 -145.064798137177 "C10H8O" 145.06479132966 0.027271778651368 0.046927424180152 -145.064798431228 "C10H8O" 145.06479132966 0.0252447464330627 0.0489544563984574 -145.085665842362 "C7H12O3" 145.08592070186 1.83080988801915 1.75661081907166 -145.085900628212 "C7H12O3" 145.08592070186 0.212556156541561 0.138356967509997 -147.044179044524 "C9H6O2" 147.04405588816 0.763348120201985 0.837547381658829 -147.080316009467 "C10H10O" 147.08044139346 0.926684971831507 0.852485835783122 -147.080316611482 "C10H10O" 147.08044139346 0.922591871670744 0.84839273542912 -147.080316883342 "C10H10O" 147.08044139346 0.920743495654561 0.846544359219698 -149.023086628907 "C8H4O3" 149.02332044666 1.64320017795408 1.56900109515895 -149.023333109275 "C8H4O3" 149.02332044666 0.0107714886884934 0.0849706943072216 -149.023335914536 "C8H4O3" 149.02332044666 0.0295957961691175 0.103795003122885 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0.626646640303825 0.552447482074951 -159.065314866228 "C7H10O4" 159.06518526036 0.740597942863568 0.814797202609595 -159.080393298643 "C11H10O" 159.08044139346 0.37652934747229 0.302330170713288 -159.101664338253 "C8H14O3" 159.10157076566 0.513931927196527 0.588131170154407 -161.059565775509 "C10H8O2" 161.05970595196 0.944537561129308 0.870338426347772 -161.059841052847 "C10H8O2" 161.05970595196 0.764625608959764 0.838824870444545 -161.080687031739 "C7H12O4" 161.08083532416 0.994807847233561 0.920608716227009 -161.096053241534 "C11H12O" 161.09609145726 0.311422354868016 0.237223173124809 -163.038746167739 "C9H6O3" 163.03897051046 1.45020582911606 1.37600673198062 -163.03874778808 "C9H6O3" 163.03897051046 1.44026746351518 1.36606836568244 -163.039025195836 "C9H6O3" 163.03897051046 0.261213688588806 0.335412912806903 -163.039025865484 "C9H6O3" 163.03897051046 0.265320976475373 0.339520200867794 -163.039028106743 "C9H6O3" 163.03897051046 0.279067743921841 0.35326696936021 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165.09100607956 0.268674559560503 0.342873784286866 -165.091063019601 "C10H12O2" 165.09100607956 0.270701701830997 0.344900926729518 -165.091063637292 "C10H12O2" 165.09100607956 0.274443219838654 0.348642444909333 -165.127220211145 "C11H16O" 165.12739158486 1.11202642257462 1.03782730024812 -167.069883439913 "C9H10O3" 167.07027063806 2.39177561064765 2.31757658329553 -167.070173905161 "C9H10O3" 167.07027063806 0.653194441582564 0.578995285280784 -167.070174588906 "C9H10O3" 167.07027063806 0.649101882475967 0.57490272583395 -167.070464677693 "C9H10O3" 167.07027063806 1.08722597740995 1.16142526283152 -167.106692449551 "C10H14O2" 167.10665614336 0.143064368464101 0.21726358381031 -167.106692449667 "C10H14O2" 167.10665614336 0.143065062735775 0.217264278081984 -167.142934262498 "C11H18O" 167.14304164866 0.716679753482133 0.642480601889134 -169.049393451754 "C8H8O4" 169.04953519656 0.91268003443534 0.838480897376082 -169.04939644615 "C8H8O4" 169.04953519656 0.894966908114957 0.820767769710688 -169.085678074997 "C9H12O3" 169.08592070186 1.50913147522308 1.43493238234152 -169.085972775605 "C9H12O3" 169.08592070186 0.233772871452323 0.307972093595359 -169.085973819499 "C9H12O3" 169.08592070186 0.239946619761776 0.314145842409083 -169.122267864849 "C10H16O2" 169.12230620716 0.300912688599434 0.226713506105426 -169.122270213149 "C10H16O2" 169.12230620716 0.287027472137984 0.212828288635651 -169.122270213265 "C10H16O2" 169.12230620716 0.287026786140846 0.212827602638514 -146.089138288007 "C7H12O3" 146.08927570186 1.01481473832908 0.940615608754541 -146.089138288007 "C7H12O3" 146.08927570186 1.01481473832908 0.940615608754541 -148.083550145682 "C10H10O" 148.08379639346 1.73709389614044 1.66289482030857 -148.083550145682 "C10H10O" 148.08379639346 1.73709389614044 1.66289482030857 -148.083550145682 "C10H10O" 148.08379639346 1.73709389614044 1.66289482030857 -150.026570646259 "C8H4O3" 150.02667544666 0.772744260765476 0.698545113343715 -150.026570646259 "C8H4O3" 150.02667544666 0.772744260765476 0.698545113343715 -150.026570646259 "C8H4O3" 150.02667544666 0.772744260765476 0.698545113343715 -150.026570646259 "C8H4O3" 150.02667544666 0.772744260765476 0.698545113343715 -150.099338738694 "C10H12O" 150.09944645726 0.791847135631771 0.717647989662112 -152.04228982968 "C8H6O3" 152.04232551046 0.308875808153777 0.234676626274422 -152.04228982968 "C8H6O3" 152.04232551046 0.308875808153777 0.234676626274422 -152.078775254603 "C9H10O2" 152.07871101576 0.348205999821823 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.348205999821823 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.348205999821823 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.348205999821823 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.348205999821823 0.422405230501694 -152.078775254603 "C9H10O2" 152.07871101576 0.348205999821823 0.422405230501694 -152.115022338309 "C10H14O" 152.11509652106 0.561874303151391 0.487675140097821 -154.057848301939 "C8H8O3" 154.05797557426 0.900331771038156 0.826132633087455 -154.057848301939 "C8H8O3" 154.05797557426 0.900331771038156 0.826132633087455 -154.130490423154 "C10H16O" 154.13074658486 1.73617575269602 1.66197667682257 -154.130490423154 "C10H16O" 154.13074658486 1.73617575269602 1.66197667682257 -154.130490423154 "C10H16O" 154.13074658486 1.73617575269602 1.66197667682257 -164.078703575507 "C10H10O2" 164.07871101576 0.11954482877086 0.0453456329240267 -164.078703575507 "C10H10O2" 164.07871101576 0.11954482877086 0.0453456329240267 -164.078703575507 "C10H10O2" 164.07871101576 0.11954482877086 0.0453456329240267 -164.078703575507 "C10H10O2" 164.07871101576 0.11954482877086 0.0453456329240267 -164.078703575507 "C10H10O2" 164.07871101576 0.11954482877086 0.0453456329240267 -166.05809385444 "C9H8O3" 166.05797557426 0.638083187590753 0.712282439712346 -166.05809385444 "C9H8O3" 166.05797557426 0.638083187590753 0.712282439712346 -166.05809385444 "C9H8O3" 166.05797557426 0.638083187590753 0.712282439712346 -166.094148326901 "C10H12O2" 166.09436107956 1.3551135050656 1.28091440078442 -166.094148326901 "C10H12O2" 166.09436107956 1.3551135050656 1.28091440078442 -166.094148326901 "C10H12O2" 166.09436107956 1.3551135050656 1.28091440078442 -166.094148326901 "C10H12O2" 166.09436107956 1.3551135050656 1.28091440078442 -168.073832371366 "C9H10O3" 168.07362563806 1.15581705027617 1.23001634076821 -168.073832371366 "C9H10O3" 168.07362563806 1.15581705027617 1.23001634076821 -168.073832371366 "C9H10O3" 168.07362563806 1.15581705027617 1.23001634076821 -168.110096210011 "C10H14O2" 168.11001114336 0.431818521462099 0.506017758357209 -168.110096210011 "C10H14O2" 168.11001114336 0.431818521462099 0.506017758357209 -170.089422178279 "C9H12O3" 170.08927570186 0.786974484526644 0.861173747645385 -170.089422178279 "C9H12O3" 170.08927570186 0.786974484526644 0.861173747645385 -170.089422178279 "C9H12O3" 170.08927570186 0.786974484526644 0.861173747645385 -170.125448166927 "C10H16O2" 170.12566120716 1.32645130338115 1.25225219696461 -170.125448166927 "C10H16O2" 170.12566120716 1.32645130338115 1.25225219696461 -170.125448166927 "C10H16O2" 170.12566120716 1.32645130338115 1.25225219696461 -171.065045608766 "C8H10O4" 171.06518526036 0.176900043059215 0.816364789742375 -171.101530018729 "C9H14O3" 171.10157076566 0.401320423734113 0.238144692791884 -171.101531079244 "C9H14O3" 171.10157076566 0.407518588341257 0.231946532171384 -171.137875509749 "C10H18O2" 171.13795627096 0.167557900067434 0.471907066994175 -171.137876913025 "C10H18O2" 171.13795627096 0.175757582438986 0.463707389770943 -171.137877229445 "C10H18O2" 171.13795627096 0.177606501319298 0.461858472053155 -171.137877553161 "C10H18O2" 171.13795627096 0.179498052608574 0.459966922092478 -173.080595889975 "C8H12O4" 173.08083532416 0.743901859439125 1.38336624361967 -173.080901779109 "C8H12O4" 173.08083532416 1.02341876295711 0.383953248679144 -173.095876488337 "C12H12O" 173.09609145726 0.602440649731026 1.24190512437212 -173.095877135651 "C12H12O" 173.09609145726 0.598701025257555 1.23816550219739 -173.117269921729 "C9H16O3" 173.11722082946 0.923043645102888 0.283578194934265 -173.117574854268 "C9H16O3" 173.11722082946 2.68446710451112 2.04500052809448 -175.075546676806 "C11H10O2" 175.07535601576 1.72848871709078 1.08902275186023 -175.096375115537 "C8H14O4" 175.09648538796 0.00968396113937842 0.629780904833978 -175.096376532593 "C8H14O4" 175.09648538796 0.0177769672236659 0.62168790394394 -175.111612481644 "C12H14O" 175.11174152106 0.0974327678655354 0.736897565454639 -177.039422752008 "C6H8O6" 177.03936444116 0.968832048219704 0.329366568776399 -177.039738502911 "C6H8O6" 177.03936444116 2.75233994725497 2.11287332734313 -177.05459583337 "C10H8O3" 177.05462057426 0.499729261080479 0.139735918396306 -177.090640294028 "C11H12O2" 177.09100607956 1.42605897230896 2.06552292015922 -177.090957255896 "C11H12O2" 177.09100607956 0.363766935451911 0.275698157028086 -177.112147092172 "C8H16O4" 177.11213545176 0.705188712354368 0.0657234015510484 -177.127013874068 "C12H16O" 177.12739158486 1.49296060927005 2.1324245143602 -177.127330536075 "C12H16O" 177.12739158486 0.294804719693876 0.344660328667667 -177.127330871385 "C12H16O" 177.12739158486 0.296697765314391 0.342767284330825 -177.163714368589 "C13H20" 177.16377709016 0.285433467656492 0.354031574786151 -177.163715031585 "C13H20" 177.16377709016 0.289175747314354 0.350289297374256 -179.0702823 "C10H10O3" 179.07027063806 0.704590246819193 0.0651249364380387 -179.070335262278 "C10H10O3" 179.07027063806 1.00035297557903 0.360887476005793 -179.07060531447 "C10H10O3" 179.07027063806 2.50843337165615 1.86896690771118 -179.10662494346 "C11H14O2" 179.10665614336 0.46526783450594 0.174197322865418 -179.106626007619 "C11H14O2" 179.10665614336 0.47120932058619 0.16825584059363 -179.14297825563 "C12H18O" 179.14304164866 0.285596818502608 0.353868223998 -179.142978255892 "C12H18O" 179.14304164866 0.285598280972571 0.353866761528037 -179.142978948689 "C12H18O" 179.14304164866 0.289465567338536 0.349999477541878 -179.143301 "C12H18O" 179.14304164866 2.08719945631421 1.44773326182896 -179.143301035373 "C12H18O" 179.14304164866 2.08739691323999 1.44793071859609 -181.049635523905 "C9H8O4" 181.04953519656 1.19360869176305 0.554143068717744 -181.085597833114 "C10H12O3" 181.08592070186 1.14349472730252 1.78295885591349 -181.085598200141 "C10H12O3" 181.08592070186 1.14146791477753 1.78093204464411 -181.085599235406 "C10H12O3" 181.08592070186 1.13575092872502 1.77521506235844 -181.121900070031 "C11H16O2" 181.12230620716 1.60287250406105 2.24233633896216 -181.122227868664 "C11H16O2" 181.12230620716 0.206947884622653 0.432517107563338 -183.064972869845 "C9H10O4" 183.06518526036 0.520726116186364 1.16019064302594 -183.064973221144 "C9H10O4" 183.06518526036 0.518807131939775 1.15827166002139 -183.080265933829 "C13H10O" 183.08044139346 0.318909868760207 0.958374524738048 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199.09648538796 0.341070870404811 0.298394207590047 -199.096426389748 "C10H14O4" 199.09648538796 0.343135327918809 0.29632975136083 -199.096426389777 "C10H14O4" 199.09648538796 0.343135473670078 0.296329605609561 -199.13262185615 "C11H18O3" 199.13287089326 0.611143272859765 1.25060774184656 -199.132998567627 "C11H18O3" 199.13287089326 1.28061732003168 0.641151641287761 -199.132999312453 "C11H18O3" 199.13287089326 1.28435766925812 0.644891988087834 -199.168827191644 "C12H22O2" 199.16925639856 1.51552189256463 2.15498578330395 -199.169204374221 "C12H22O2" 199.16925639856 0.378258427844976 0.261206673857479 -182.089054964012 "C10H12O3" 182.08927570186 0.572786184762109 1.21225067838706 -182.089054964012 "C10H12O3" 182.08927570186 0.572786184762109 1.21225067838706 -182.089054964012 "C10H12O3" 182.08927570186 0.572786184762109 1.21225067838706 -182.125659378633 "C11H16O2" 182.12566120716 0.629425342754857 0.0100399195706221 -182.125659378633 "C11H16O2" 182.12566120716 0.629425342754857 0.0100399195706221 -186.120659441291 "C10H16O3" 186.12057582946 1.08870030945798 0.449234753488673 -190.094427496074 "C12H12O2" 190.09436107956 0.988852573497239 0.349387081294277 -192.073289242579 "C11H10O3" 192.07362563806 1.11192404884411 1.75138819760683 -192.110086432852 "C12H14O2" 192.11001114336 1.03137373671476 0.391908217351855 -192.110086432852 "C12H14O2" 192.11001114336 1.03137373671476 0.391908217351855 -192.110086432852 "C12H14O2" 192.11001114336 1.03137373671476 0.391908217351855 -192.110086432852 "C12H14O2" 192.11001114336 1.03137373671476 0.391908217351855 -194.052738134241 "C10H8O4" 194.05289019656 0.14414798263194 0.783612750291858 -194.052738134241 "C10H8O4" 194.05289019656 0.14414798263194 0.783612750291858 -194.089019073039 "C11H12O3" 194.08927570186 0.682756086185989 1.32222050949582 -194.089019073039 "C11H12O3" 194.08927570186 0.682756086185989 1.32222050949582 -194.125307872791 "C12H16O2" 194.12566120716 1.18066810632954 1.82013221118632 -194.125307872791 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0.526885657707169 -200.136035000942 "C11H18O3" 200.13622589326 0.314347261748993 0.953811920537116 -200.136035000942 "C11H18O3" 200.13622589326 0.314347261748993 0.953811920537116 -200.136035000942 "C11H18O3" 200.13622589326 0.314347261748993 0.953811920537116 -201.1118374 "C10H16O4" 201.11213545176 0.564876083877689 1.48201777736708 -201.11183742187 "C10H16O4" 201.11213545176 0.564767338605968 1.48190903209536 -201.11222133208 "C10H16O4" 201.11213545176 1.34417048478528 0.427027040448994 -201.148202647562 "C11H20O3" 201.14852095706 0.665318445969819 1.58246004735365 -203.070218744671 "C12H10O3" 203.07027063806 0.661598819428699 0.255543998884747 -203.091188340503 "C9H14O5" 203.09140001026 0.125096801465212 1.0422388982619 -203.1067260631 "C13H14O2" 203.10665614336 1.2613947156109 0.344251347254961 -203.127702568166 "C10H18O4" 203.12778551556 0.508791876764001 0.408350801349444 -203.142875188634 "C14H18O" 203.14304164866 0.0977195700807201 0.819422731042801 -205.085738556457 "C12H12O3" 205.08592070186 0.0290003198555004 0.888141918241238 -205.085741375682 "C12H12O3" 205.08592070186 0.0427468880924601 0.874395362615459 -205.122003913835 "C13H16O2" 205.12230620716 0.556580638493371 1.47372233959399 -205.143291812027 "C10H20O4" 205.14343557936 0.216328695942124 0.7008137139754 -205.15867079764 "C14H20O" 205.15869171246 0.815198362884459 0.101944596273139 -205.158671202293 "C14H20O" 205.15869171246 0.817170754820054 0.0999722061385015 -207.065405522783 "C11H10O4" 207.06518526036 1.98087872956632 1.06373470133323 -207.101395772749 "C12H14O3" 207.10157076566 0.0721805018372989 0.844961775839516 -207.101396575707 "C12H14O3" 207.10157076566 0.0760576272650561 0.841084653979885 -207.122593741018 "C9H18O5" 207.12270013786 0.403452667684879 0.51368991389669 -207.137794594515 "C13H18O2" 207.13795627096 0.136616894241287 0.780525442627865 -207.13779459501 "C13H18O2" 207.13795627096 0.136619284053961 0.780523052815192 -207.137795825512 "C13H18O2" 207.13795627096 0.142559784405665 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0.477832602004322 1.39497437521627 -213.111838606061 "C11H16O4" 213.11213545176 0.475766696912357 1.39290847212478 -213.111839432109 "C11H16O4" 213.11213545176 0.471890574458493 1.38903235313841 -213.148164019479 "C12H20O3" 213.14852095706 0.757454109696227 1.6745956264964 -213.14816441353 "C12H20O3" 213.14852095706 0.755605392343917 1.67274691087754 -213.148582398839 "C12H20O3" 213.14852095706 1.20540137649885 0.288258059444571 -215.091434679221 "C10H14O5" 215.09140001026 1.07832566060934 0.16118246013205 -215.091435562605 "C10H14O5" 215.09140001026 1.08243268122544 0.165289476916152 -215.127422324474 "C11H18O4" 215.12778551556 0.771115942919743 1.68825744719466 -215.127844902766 "C11H18O4" 215.12778551556 1.19319879464236 0.276055488840834 -217.106877656987 "C10H16O5" 217.10705007406 0.122985372962934 0.794156951347488 -217.106878113419 "C10H16O5" 217.10705007406 0.125087711035509 0.792054615238578 -217.121904200937 "C14H16O2" 217.12230620716 0.93437832586272 1.85151968040903 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0.152801422300126 1.06994349365897 -212.100156161221 "C11H14O4" 212.09984038796 2.40593979118492 1.48879537311363 -212.100156161221 "C11H14O4" 212.09984038796 2.40593979118492 1.48879537311363 -212.136222384055 "C12H18O3" 212.13622589326 0.900600813416452 0.0165422240933319 -212.136222384055 "C12H18O3" 212.13622589326 0.900600813416452 0.0165422240933319 -212.136222384055 "C12H18O3" 212.13622589326 0.900600813416452 0.0165422240933319 -212.136222384055 "C12H18O3" 212.13622589326 0.900600813416452 0.0165422240933319 -212.136222384055 "C12H18O3" 212.13622589326 0.900600813416452 0.0165422240933319 -214.151803145384 "C12H20O3" 214.15187595706 0.577142562694476 0.340000178153895 -214.151803145384 "C12H20O3" 214.15187595706 0.577142562694476 0.340000178153895 -214.151803145384 "C12H20O3" 214.15187595706 0.577142562694476 0.340000178153895 -218.124808268872 "C14H16O2" 218.12566120716 2.99316747914686 3.91030694547915 -224.09977999784 "C12H14O4" 224.09984038796 0.647664166422453 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2.36597138115342 -233.153532445899 "C15H20O2" 233.15360633476 0.715025050337563 0.316910650329077 -233.174075740332 "C12H24O4" 233.17473570696 1.79841910086926 2.83035220778001 -233.189844604912 "C16H24O" 233.18999184006 0.400539719600892 0.631395656581439 -235.096230632649 "C13H14O4" 235.09648538796 0.0516853351331369 1.08362024461755 -235.132374876127 "C14H18O3" 235.13287089326 1.07758461470267 2.1095184655309 -235.132859135384 "C14H18O3" 235.13287089326 0.981930734546197 0.0500052415080538 -235.132859580415 "C14H18O3" 235.13287089326 0.983823415365735 0.0481125627433915 -235.154632819017 "C11H22O5" 235.15400026546 3.72189328563049 2.68995448203649 -235.169150288447 "C15H22O2" 235.16925639856 0.580728143950004 0.451207418094866 -235.169150733663 "C15H22O2" 235.16925639856 0.582621318587317 0.449314245512112 -235.169152124204 "C15H22O2" 235.16925639856 0.588534261647292 0.443401308494957 -237.075276506845 "C12H12O5" 237.07574994646 0.965063259172817 1.99699722605087 -237.148278581511 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0.190301600573398 1.22223636699417 -243.122424442083 "C12H18O5" 243.12270013786 0.10204307555197 1.13397793309919 -243.122425437101 "C12H18O5" 243.12270013786 0.0979504136694385 1.12988527542516 -243.122934131316 "C12H18O5" 243.12270013786 1.99438707542816 0.962450054478862 -243.159055063238 "C13H22O4" 243.15908564316 0.906174929766455 0.125760968153109 -243.195186877923 "C14H26O3" 243.19547114846 0.136962508967353 1.16889733047286 -245.138110912594 "C12H20O5" 245.13835020166 0.0557961755405119 0.97613884488108 -245.138110912711 "C12H20O5" 245.13835020166 0.0557966528716909 0.976138367549901 -245.153563564879 "C16H20O2" 245.15360633476 0.857474285965347 0.174461561709678 -247.132563190861 "C15H18O3" 247.13287089326 0.21315417589286 1.24508891871248 -247.1330845 "C15H18O3" 247.13287089326 1.89627657318202 0.864339653532933 -247.153417281641 "C12H22O5" 247.15400026546 1.32685411929946 2.35878771287967 -247.153419195496 "C12H22O5" 247.15400026546 1.319110538361 2.35104413999093 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251.07027063806 0.84832626591377 0.183609572330805 -251.070226500788 "C16H10O3" 251.07027063806 0.856139357566381 0.175796488715551 -251.07022698547 "C16H10O3" 251.07027063806 0.858069823036031 0.173866025283541 -251.07022746611 "C16H10O3" 251.07027063806 0.859984189453425 0.171951660790584 -251.07022978286 "C16H10O3" 251.07027063806 0.869211695284721 0.162724164468274 -251.09104322386 "C13H14O5" 251.09140001026 0.389007772738099 1.42094233410668 -251.127353385822 "C14H18O4" 251.12778551556 0.688822123520438 1.72075637548549 -251.1273553 "C14H18O4" 251.12778551556 0.68119978899582 1.71313404888321 -251.127888348775 "C14H18O4" 251.12778551556 1.44142206257148 0.409485612270298 -251.12788884478 "C14H18O4" 251.12778551556 1.44339717455277 0.411460722214418 -251.148714656194 "C11H22O6" 251.14891488776 0.234672887207173 0.797262317806132 -251.163670915028 "C15H22O3" 251.16417102086 0.959217193092537 1.99115116607055 -251.16367185425 "C15H22O3" 251.16417102086 0.955477714832686 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