From 6ce6cefca8737bab1ce46149cc1c7e321090d599 Mon Sep 17 00:00:00 2001 From: Matthew Monroe Date: Wed, 20 Aug 2008 02:14:04 +0000 Subject: [PATCH] Recompiled MwtWindll.dll and new MergeModule --- MWT_ABBR.DAT | 4 +- MWT_ABBR.bak | 2 +- MWT_ELEM.bak | 210 +- MWT_VALU.bak | 2073 +++++++++------- MsiSetup/MwtWinMsiSetup.cache | Bin 24576 -> 24576 bytes MwtWinDll/MwtWinDll.vbw | 2 +- .../MwtWinDll_MergeModule.cache | Bin 24576 -> 24576 bytes .../MwtWinDll_MergeModule.wip | Bin 557056 -> 573440 bytes MwtWinDll/MwtWindll.dll | Bin 397312 -> 397312 bytes MwtWinDll/MwtWindll.exp | Bin 1013 -> 1013 bytes MwtWinDll/MwtWindll.lib | Bin 2626 -> 2626 bytes MwtWinDll/MwtWindll.vbp | 2 +- Mwtwin.vbp | 10 +- mwt_elem.dat | 210 +- mwt_valu.ini | 2077 ++++++++++------- mwtwin.exe | Bin 1531904 -> 1531904 bytes mwtwin.ini | 5 +- 17 files changed, 2735 insertions(+), 1860 deletions(-) diff --git a/MWT_ABBR.DAT b/MWT_ABBR.DAT index a3a5662..a92a259 100644 --- a/MWT_ABBR.DAT +++ b/MWT_ABBR.DAT @@ -1,4 +1,4 @@ -; Abbreviations File for MWTWIN program (v6.41) +; Abbreviations File for MWTWIN program (v6.45) ; ; Comments may be added by preceding with a semicolon ; Two group headings must exist: [AMINO ACIDS] and [ABBREVIATIONS] @@ -60,6 +60,6 @@ Ox C2O4 -2 ; Oxalate Ph C6H5 1 ; Phenyl Phen C12H8N2 0 ; Phenanthroline Py C5H5N 0 ; Pyridine -Tpp (C4H2N(C6H5C)C4H2N(C6H5C))2 0 ; Tetraphenylporphyrin, mw 612.733 +Tpp (C4H2N(C6H5C)C4H2N(C6H5C))2 0 ; Tetraphenylporphyrin Ts CH3C6H4SOO -1 ; Tosyl Urea H2NCONH2 0 ; Urea diff --git a/MWT_ABBR.bak b/MWT_ABBR.bak index 1f1bf9b..a92a259 100644 --- a/MWT_ABBR.bak +++ b/MWT_ABBR.bak @@ -1,4 +1,4 @@ -; Abbreviations File for MWTWIN program (v6.37) +; Abbreviations File for MWTWIN program (v6.45) ; ; Comments may be added by preceding with a semicolon ; Two group headings must exist: [AMINO ACIDS] and [ABBREVIATIONS] diff --git a/MWT_ELEM.bak b/MWT_ELEM.bak index 8031d2d..6547e7a 100644 --- a/MWT_ELEM.bak +++ b/MWT_ELEM.bak @@ -1,4 +1,4 @@ -; Elements File for MWTWIN program (v6.43) +; Elements File for MWTWIN program (v6.45) ; ; Comments may be added by preceding with a semicolon ; The heading [ELEMENTWEIGHTTYPE] 1 signifies that Average Elemental Weights are @@ -19,110 +19,110 @@ ; number of the molecular weight. ; For example, for No, MW = 259.1009 (±0.0005) ; -[ELEMENTWEIGHTTYPE] 1 +[ELEMENTWEIGHTTYPE] 2 ; The values signify: ; Weight Uncertainty Charge [ELEMENTS] -H 1.00794 0.00007 1 -He 4.002602 0.000002 0 -Li 6.941 0.002 1 -Be 9.012182 0.000003 2 -B 10.811 0.007 3 -C 12.0107 0.0008 4 -N 14.00674 0.00007 -3 -O 15.9994 0.0003 -2 -F 18.9984032 0.0000005 -1 -Ne 20.1797 0.0006 0 -Na 22.98977 0.000002 1 -Mg 24.305 0.0006 2 -Al 26.981538 0.000002 3 -Si 28.0855 0.0003 4 -P 30.973761 0.000002 -3 -S 32.066 0.006 -2 -Cl 35.4527 0.0009 -1 -Ar 39.948 0.001 0 -K 39.0983 0.0001 1 -Ca 40.078 0.004 2 -Sc 44.95591 0.000008 3 -Ti 47.867 0.001 4 -V 50.9415 0.0001 5 -Cr 51.9961 0.0006 3 -Mn 54.938049 0.000009 2 -Fe 55.845 0.002 3 -Co 58.9332 0.000009 2 -Ni 58.6934 0.0002 2 -Cu 63.546 0.003 2 -Zn 65.39 0.02 2 -Ga 69.723 0.001 3 -Ge 72.61 0.02 4 -As 74.9216 0.00002 -3 -Se 78.96 0.03 -2 -Br 79.904 0.001 -1 -Kr 83.8 0.01 0 -Rb 85.4678 0.0003 1 -Sr 87.62 0.01 2 -Y 88.90585 0.00002 3 -Zr 91.224 0.002 4 -Nb 92.90638 0.00002 5 -Mo 95.94 0.01 6 -Tc 97.9072 0.0005 7 -Ru 101.07 0.02 4 -Rh 102.9055 0.00002 3 -Pd 106.42 0.01 2 -Ag 107.8682 0.0002 1 -Cd 112.411 0.008 2 -In 114.818 0.003 3 -Sn 118.71 0.007 4 -Sb 121.76 0.001 -3 -Te 127.6 0.03 -2 -I 126.90447 0.00003 -1 -Xe 131.29 0.02 0 -Cs 132.90545 0.00002 1 -Ba 137.327 0.007 2 -La 138.9055 0.0002 3 -Ce 140.116 0.001 3 -Pr 140.90765 0.00002 4 -Nd 144.24 0.03 3 -Pm 144.9127 0.0005 3 -Sm 150.36 0.03 3 -Eu 151.964 0.001 3 -Gd 157.25 0.03 3 -Tb 158.92534 0.00002 3 -Dy 162.5 0.03 3 -Ho 164.93032 0.00002 3 -Er 167.26 0.03 3 -Tm 168.93421 0.00002 3 -Yb 173.04 0.03 3 -Lu 174.967 0.001 3 -Hf 178.49 0.02 4 -Ta 180.9479 0.0001 5 -W 183.84 0.01 6 -Re 186.207 0.001 7 -Os 190.23 0.03 4 -Ir 192.217 0.03 4 -Pt 195.078 0.002 4 -Au 196.96655 0.00002 3 -Hg 200.59 0.02 2 -Tl 204.3833 0.0002 1 -Pb 207.2 0.1 2 -Bi 208.98038 0.00002 3 -Po 208.9824 0.0005 4 -At 209.9871 0.0005 -1 -Rn 222.0176 0.0005 0 -Fr 223.0197 0.0005 1 -Ra 226.0254 0.0001 2 -Ac 227.0278 0.00001 3 -Th 232.0381 0.0001 4 -Pa 231.03588 0.00002 5 -U 238.0289 0.0001 6 -Np 237.0482 0.0005 5 -Pu 244.0642 0.0005 4 -Am 243.0614 0.0005 3 -Cm 247.0703 0.0005 3 -Bk 247.0703 0.0005 3 -Cf 251.0796 0.0005 3 -Es 252.083 0.005 3 -Fm 257.0951 0.0005 3 -Md 258.1 0.05 3 -No 259.1009 0.0005 3 -Lr 262.11 0.05 3 +H 1.0078246 0 1 +He 4.0026029 0 0 +Li 7.016005 0 1 +Be 9.012183 0 2 +B 11.009305 0 3 +C 12 0 4 +N 14.003074 0 -3 +O 15.994915 0 -2 +F 18.9984032 0 -1 +Ne 19.992439 0 0 +Na 22.98977 0 1 +Mg 23.98505 0 2 +Al 26.981541 0 3 +Si 27.976928 0 4 +P 30.973763 0 -3 +S 31.972072 0 -2 +Cl 34.968853 0 -1 +Ar 39.962383 0 0 +K 38.963708 0 1 +Ca 39.962591 0 2 +Sc 44.955914 0 3 +Ti 47.947947 0 4 +V 50.943963 0 5 +Cr 51.94051 0 3 +Mn 54.938046 0 2 +Fe 55.934939 0 3 +Co 58.933198 0 2 +Ni 57.935347 0 2 +Cu 62.929599 0 2 +Zn 63.929145 0 2 +Ga 68.925581 0 3 +Ge 71.92208 0 4 +As 74.921596 0 -3 +Se 79.916521 0 -2 +Br 78.918336 0 -1 +Kr 83.911506 0 0 +Rb 84.9118 0 1 +Sr 87.905625 0 2 +Y 88.905856 0 3 +Zr 89.904708 0 4 +Nb 92.906378 0 5 +Mo 97.905405 0 6 +Tc 98 0 7 +Ru 101.90434 0 4 +Rh 102.905503 0 3 +Pd 105.903475 0 2 +Ag 106.905095 0 1 +Cd 113.903361 0 2 +In 114.903875 0 3 +Sn 119.902199 0 4 +Sb 120.903824 0 -3 +Te 129.906229 0 -2 +I 126.904477 0 -1 +Xe 131.904148 0 0 +Cs 132.905433 0 1 +Ba 137.905236 0 2 +La 138.906355 0 3 +Ce 139.905442 0 3 +Pr 140.907657 0 4 +Nd 141.907731 0 3 +Pm 145 0 3 +Sm 151.919741 0 3 +Eu 152.921243 0 3 +Gd 157.924111 0 3 +Tb 158.92535 0 3 +Dy 163.929183 0 3 +Ho 164.930332 0 3 +Er 165.930305 0 3 +Tm 168.934225 0 3 +Yb 173.938873 0 3 +Lu 174.940785 0 3 +Hf 179.946561 0 4 +Ta 180.948014 0 5 +W 183.950953 0 6 +Re 186.955765 0 7 +Os 191.960603 0 4 +Ir 192.962942 0 4 +Pt 194.964785 0 4 +Au 196.96656 0 3 +Hg 201.970632 0 2 +Tl 204.97441 0 1 +Pb 207.976641 0 2 +Bi 208.980388 0 3 +Po 209 0 4 +At 210 0 -1 +Rn 222 0 0 +Fr 223 0 1 +Ra 227 0 2 +Ac 227 0 3 +Th 232.038054 0 4 +Pa 231 0 5 +U 238.050786 0 6 +Np 237 0 5 +Pu 244 0 4 +Am 243 0 3 +Cm 247 0 3 +Bk 247 0 3 +Cf 251 0 3 +Es 252 0 3 +Fm 257 0 3 +Md 258 0 3 +No 269 0 3 +Lr 260 0 3 diff --git a/MWT_VALU.bak b/MWT_VALU.bak index 5f5c85a..d55a626 100644 --- a/MWT_VALU.bak +++ b/MWT_VALU.bak @@ -1,15 +1,17 @@ -; Values File for MWTWIN Program (v6.44) +; Values File for MWTWIN Program (v6.45) ; ; File Automatically Created -- Select Save Values and Formulas under the Options Menu ; -Formula0=BrCH2(CH2)7CH2Br -Formula1=FeCl3-5.6H2O -Formula2=Co(Bpy)(CO)4 -Formula3=H5C7NO -Formula4=D2C2O -Formula5=BrCH2(CH2)7CH2Br>CH8 -AminoAcidConvertOneLetter=GLY -AminoAcidConvertThreeLetter=Gly-Leu-Tyr +Formula0=CO +Formula1=C142H232N39O42S1.073 +Formula2=C142H236N39O42S1.135 +Formula3=2H +Formula4=C2H3N +Formula5=SO2H +Formula6=C90H149N23O26S2 +Formula7=HAsn-Ala-Asp-Phe-Gln-Ser-Met-Val-Thr-Gly-Phe-Thr-LysOH +AminoAcidConvertOneLetter=ASGSR +AminoAcidConvertThreeLetter=Ala-Ser-Gly-Ser-Arg AminoAcidConvertSpaceOneLetter=1 AminoAcidConvertDashThreeLetter=1 Mole/MassWeightSource=0 @@ -37,37 +39,37 @@ Mole/MassVolumeTotalUnits=2 Mole/MassLinkConcentrations=0 Mole/MassLinkDilutionVolumeUnits=1 CapillaryFlowFileFormatVersion=2 -CapillaryFlowMode=0 +CapillaryFlowMode=1 CapillaryFlowComputationType=3 CapillaryFlowLinkFlowRate=1 CapillaryFlowLinkLinearVelocity=1 CapillaryFlowShowPeakBroadeningSave=0 CapillaryFlowWeightSource=0 CapillaryFlowCustomMass=100 -CapillaryFlowOpenText0=50 -CapillaryFlowPackedText0=3000 -CapillaryFlowOpenText1=50 -CapillaryFlowPackedText1=50 -CapillaryFlowOpenText2=30 +CapillaryFlowOpenText0=5 +CapillaryFlowPackedText0=350 +CapillaryFlowOpenText1=600 +CapillaryFlowPackedText1=75 +CapillaryFlowOpenText2=0.5 CapillaryFlowPackedText2=75 CapillaryFlowOpenText3=0.0089 CapillaryFlowPackedText3=0.0089 CapillaryFlowOpenText4=5 CapillaryFlowPackedText4=5 -CapillaryFlowOpenText5=100 -CapillaryFlowPackedText5=100 -CapillaryFlowOpenText6=1 -CapillaryFlowPackedText6=1 +CapillaryFlowOpenText5=97368.843749 +CapillaryFlowPackedText5=23.661614 +CapillaryFlowOpenText6=1.189634 +CapillaryFlowPackedText6=3360.783522 CapillaryFlowOpenText7=0.4 CapillaryFlowPackedText7=0.4 CapillaryFlowOpenText8=1 CapillaryFlowPackedText8=1 -CapillaryFlowOpenText9=100 -CapillaryFlowPackedText9=100 +CapillaryFlowOpenText9=97368.843749 +CapillaryFlowPackedText9=23.661614 CapillaryFlowOpenText10=30 CapillaryFlowPackedText10=30 -CapillaryFlowOpenText11=1 -CapillaryFlowPackedText11=1 +CapillaryFlowOpenText11=1281.0658 +CapillaryFlowPackedText11=0.0223 CapillaryFlowOpenText12=0.000005 CapillaryFlowPackedText12=0.000005 CapillaryFlowOpenText13=5 @@ -80,15 +82,15 @@ CapillaryFlowOpenText16=0 CapillaryFlowPackedText16=0 CapillaryFlowOpenCombo0=0 CapillaryFlowPackedCombo0=0 -CapillaryFlowOpenCombo1=1 +CapillaryFlowOpenCombo1=4 CapillaryFlowPackedCombo1=1 -CapillaryFlowOpenCombo2=3 +CapillaryFlowOpenCombo2=4 CapillaryFlowPackedCombo2=3 CapillaryFlowOpenCombo3=0 CapillaryFlowPackedCombo3=0 CapillaryFlowOpenCombo4=3 CapillaryFlowPackedCombo4=3 -CapillaryFlowOpenCombo5=2 +CapillaryFlowOpenCombo5=0 CapillaryFlowPackedCombo5=2 CapillaryFlowOpenCombo6=4 CapillaryFlowPackedCombo6=4 @@ -98,7 +100,7 @@ CapillaryFlowOpenCombo8=2 CapillaryFlowPackedCombo8=2 CapillaryFlowOpenCombo9=2 CapillaryFlowPackedCombo9=2 -CapillaryFlowOpenCombo10=2 +CapillaryFlowOpenCombo10=0 CapillaryFlowPackedCombo10=2 CapillaryFlowOpenCombo11=2 CapillaryFlowPackedCombo11=2 @@ -130,67 +132,67 @@ IonComparisonPlotColor=255 IonComparisonPlotType=0 IonComparisonPlotNormalize=1 FinderAction=0 -FinderMWT=200 +FinderMWT=28 FinderPercentMaxWeight=400 FinderPPM=0 FinderShowDeltaMass=1 -FinderWtTolerance=0.05 +FinderWtTolerance=0.1 FinderPercentTolerance=1 -FinderMaxHits=100 +FinderMaxHits=50 FinderSortResults=1 FinderSmartH=1 FinderFindCharge=0 FinderFindMtoZ=0 FinderLimitChargeRange=0 -FinderChargeRangeMin=-4 -FinderChargeRangeMax=4 +FinderChargeRangeMin=-2 +FinderChargeRangeMax=2 FinderFindTargetMtoZ=0 FinderHighlightText=0 FinderAutoBoundsSet=1 FinderSortMode=0 FinderMin0=0 -FinderMax0=10 +FinderMax0=3 FinderCheckElements0=1 FinderPercentValue0=Percent FinderMin1=0 -FinderMax1=10 +FinderMax1=15 FinderCheckElements1=1 FinderPercentValue1=Percent FinderMin2=0 -FinderMax2=10 +FinderMax2=3 FinderCheckElements2=1 FinderPercentValue2=Percent FinderMin3=0 -FinderMax3=10 +FinderMax3=3 FinderCheckElements3=1 FinderPercentValue3=Percent FinderMin4=0 -FinderMax4=10 +FinderMax4=20 FinderCheckElements4=0 FinderPercentValue4=Percent FinderCustomWeight1=# or Element or Abbrev. FinderMin5=0 -FinderMax5=10 +FinderMax5=20 FinderCheckElements5=0 FinderPercentValue5=Percent FinderCustomWeight2=# or Element or Abbrev. FinderMin6=0 -FinderMax6=10 +FinderMax6=20 FinderCheckElements6=0 FinderPercentValue6=Percent FinderCustomWeight3=# or Element or Abbrev. FinderMin7=0 -FinderMax7=10 +FinderMax7=20 FinderCheckElements7=0 FinderPercentValue7=Percent FinderCustomWeight4=# or Element or Abbrev. FinderMin8=0 -FinderMax8=10 +FinderMax8=20 FinderCheckElements8=0 FinderPercentValue8=Percent FinderCustomWeight5=# or Element or Abbrev. FinderMin9=0 -FinderMax9=10 +FinderMax9=20 FinderCheckElements9=0 FinderPercentValue9=Percent FinderCustomWeight6=# or Element or Abbrev. @@ -206,7 +208,7 @@ FragModelModificationSymbol8=%,236.127,False,Cleavable ICAT [(^13C9)(^12C)H17N3O FragModelModificationSymbol9=~,442.225,False,ICAT D0 [C20H34N4O5S] FragModelModificationSymbol10=`,450.274,False,ICAT D8 [C20H26D8N4O5S] FragModelNotationMode=0 -FragModelSequence=KFNGLSLIKQHQLVNR +FragModelSequence=ASGSR FragModelNTerminus=0 FragModelCTerminus=0 FragModelIonType0=0 @@ -218,14 +220,14 @@ FragModelIonsToModify2=1 FragModelWaterLoss=1 FragModelAmmoniaLoss=0 FragModelPhosphateLoss=0 -FragModelDoubleCharge=0 +FragModelDoubleCharge=1 FragModelDoubleChargeThreshold=8 FragModelTripleCharge=0 FragModelTripleChargeThreshold=9 FragModelPrecursorIonRemove=1 FragModelPrecursorIonMass=300 FragModelPrecursorIonMassWindow=2 -FragModelIonMatchWindow=0.5 +FragModelIonMatchWindow=0.2 FragModelIonIntensity0=10 FragModelIonIntensity1=50 FragModelIonIntensity2=50 @@ -243,770 +245,1205 @@ FragModelPlotPredictedSpectrumInverted=1 FragModelAutoLabelMass=0 FragModelFragSpectrumColor=16711680 FragModelMatchingIonDataColor=32768 -FragModelIonMatchList=763 -112.0853,3 -136.0762,59 -137.0843,5 -139.0817,6 -139.1133,17 -139.377,2 -139.7315,2 -140.0848,5 -141.5006,1 -143.1274,15 -143.5475,1 -144.1294,2 -148.0963,2 -156.1161,4 -157.0959,5 -159.0842,2 -159.1246,34 -160.1297,2 -160.1751,1 -163.8093,6 -169.1121,3 -171.0814,1 -171.1163,7 -175.1257,37 -182.1106,3 -185.1759,5 -186.1721,1 -186.2184,1 -187.111,37 -188.121,6 -196.1191,3 -199.1189,12 -199.1768,2 -202.3497,2 -202.3897,6 -202.4608,2 -202.9548,1 -203.0119,3 -205.1135,2 -207.0992,4 -207.1408,8 -213.1642,4 -218.1487,2 -221.9199,2 -227.1035,31 -227.1788,4 -228.0981,4 -228.1437,4 -233.155,3 -235.0365,1 -235.1248,19 -236.1297,7 -240.1542,3 -245.6539,4 -246.3976,2 -246.6541,68 -246.8809,1 -247.1341,4 -247.1902,11 -249.1758,7 -250.6709,5 -250.7164,7 -251.1959,5 -251.2478,3 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+1973.123,5.39 +1973.777,5.04 +1979.911,40.55 +1980.751,3.7 +1981.92,24.5 +1984.606,154.9 +1985.735,122.03 +1987.033,27.59 +1987.777,51.55 +1997.129,30.24 FragModelIonMatchListEnd FragModelIonMatchListCaption= FragModelIonAlignment=0 @@ -1014,11 +1451,11 @@ FragModelIonAlignment=0 SeriesPlotMode=1 SeriesLineStyle=0 SeriesLineWidth=1 -SeriesLineColor=255 -SeriesLineToBaseColor=255 -SeriesBarFillColor=255 +SeriesLineColor=16711680 +SeriesLineToBaseColor=16711680 +SeriesBarFillColor=16711680 SeriesPointStyle=0 -SeriesPointColor=255 +SeriesPointColor=16711680 AnnotationFontName=Arial AnnotationFontSize=10 AnnotationFontColor=0 @@ -1026,11 +1463,11 @@ AnnotationFontColor=0 SeriesPlotMode=1 SeriesLineStyle=0 SeriesLineWidth=1 -SeriesLineColor=40960 -SeriesLineToBaseColor=40960 -SeriesBarFillColor=40960 +SeriesLineColor=32768 +SeriesLineToBaseColor=32768 +SeriesBarFillColor=32768 SeriesPointStyle=0 -SeriesPointColor=40960 +SeriesPointColor=32768 AnnotationFontName=Arial AnnotationFontSize=10 AnnotationFontColor=0 @@ -1065,7 +1502,7 @@ PrecisionY=1 CursorVisible=True CursorSnapToData=False CursorColor=0 -CursorPositionX=0 +CursorPositionX=100 CursorPositionY=0 AutoLabelPeaksDisplayXPosition=True AutoLabelPeaksDisplayYPosition=False diff --git a/MsiSetup/MwtWinMsiSetup.cache b/MsiSetup/MwtWinMsiSetup.cache index 826ed6ffc52a3765b8de0db2adc57514a6cc4ae1..31862917ca35e94228e727d854ce0dbfa7e9edb9 100644 GIT binary patch delta 125 zcmZoTz}RqraYHT(i_E#3yps!Af_a!27#RLT!DK;JmC0XN{COEzfud|s8L(&xYX}D; uvcMPC^OFy=7*77e7Qn-fYKG?KO7;bT>@NAbm-ioMoP3c-Z?j+ICN=Kp0IQoQssI20 diff --git a/MwtWinDll/MwtWinDll.vbw b/MwtWinDll/MwtWinDll.vbw index aaa1a20..2699e82 100644 --- a/MwtWinDll/MwtWinDll.vbw +++ b/MwtWinDll/MwtWinDll.vbw @@ -1,6 +1,6 @@ MolecularWeightCalculator = 22, 24, 746, 516, MWCompoundClass = 132, 144, 856, 636, C -MWPeptideClass = 132, 144, 856, 636, Z +MWPeptideClass = 132, 144, 856, 636, ElementAndMassRoutines = 154, 168, 891, 660, modSharedVBRoutines = 0, 0, 795, 492, C 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Fv;ZATJA42D diff --git a/MwtWinDll/MwtWindll.vbp b/MwtWinDll/MwtWindll.vbp index 6b1a537..4668f92 100644 --- a/MwtWinDll/MwtWindll.vbp +++ b/MwtWinDll/MwtWindll.vbp @@ -21,7 +21,7 @@ CompatibleMode="0" CompatibleEXE32="MwtWindll.dll" MajorVer=2 MinorVer=36 -RevisionVer=71 +RevisionVer=72 AutoIncrementVer=1 ServerSupportFiles=0 VersionComments="Written by Matthew Monroe" diff --git a/Mwtwin.vbp b/Mwtwin.vbp index 34db7c3..c5b5271 100644 --- a/Mwtwin.vbp +++ b/Mwtwin.vbp @@ -1,11 +1,11 @@ Type=Exe Reference=*\G{ADB880A2-D8FF-11CF-9377-00AA003B7A11}#4.0#0#C:\WINDOWS\system32\hhctrl.ocx#HHCtrl 4.0 Type Library Reference=*\G{F935DC20-1CF0-11D0-ADB9-00C04FD58A0B}#1.0#0#C:\WINDOWS\system32\wshom.ocx#Windows Script Host Object Model -Reference=*\G{C4BE505F-B909-4F29-9F14-365325BDB989}#2c.0#0#..\CWSpectrumDLL\CWSpectrumDll.dll#CWSpectrumDLL -Reference=*\G{62BB78DD-911F-4A36-9B08-7C035ACC541B}#1.0#0#MwtWinDll\MwtWindll.dll#Molecular Weight Calculator - Dll Version -Object={5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0; MSFLXGRD.OCX +Reference=*\G{03785DF1-67AC-4B3E-98CF-1AE08A45DE6F}#1.0#0#MwtWinDll\MwtWindll.dll#Molecular Weight Calculator - Dll Version +Reference=*\G{C4BE505F-B909-4F29-9F14-365325BDB989}#2d.0#0#..\CWSpectrumDLL\CWSpectrumDll.dll#CWSpectrumDLL +Object={5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0; msflxgrd.ocx Object={3B7C8863-D78F-101B-B9B5-04021C009402}#1.2#0; richtx32.ocx -Object={F9043C88-F6F2-101A-A3C9-08002B2F49FB}#1.2#0; Comdlg32.ocx +Object={F9043C88-F6F2-101A-A3C9-08002B2F49FB}#1.2#0; comdlg32.ocx Form=mwtwin.frm Module=MwtWinProcedures; MWTWIN.BAS Form=ABOUT.FRM @@ -53,7 +53,7 @@ Description="Molecular Weight Calculator for Windows, v6.41" CompatibleMode="0" MajorVer=6 MinorVer=45 -RevisionVer=230 +RevisionVer=231 AutoIncrementVer=1 ServerSupportFiles=0 VersionComments="by Matthew Monroe " diff --git a/mwt_elem.dat b/mwt_elem.dat index 0ac8341..5303c4b 100644 --- a/mwt_elem.dat +++ b/mwt_elem.dat @@ -1,4 +1,4 @@ -; Elements File for MWTWIN program (v6.44) +; Elements File for MWTWIN program (v6.45) ; ; Comments may be added by preceding with a semicolon ; The heading [ELEMENTWEIGHTTYPE] 1 signifies that Average Elemental Weights are @@ -19,110 +19,110 @@ ; number of the molecular weight. ; For example, for No, MW = 259.1009 (±0.0005) ; -[ELEMENTWEIGHTTYPE] 2 +[ELEMENTWEIGHTTYPE] 1 ; The values signify: ; Weight Uncertainty Charge [ELEMENTS] -H 1.0078246 0 1 -He 4.0026029 0 0 -Li 7.016005 0 1 -Be 9.012183 0 2 -B 11.009305 0 3 -C 12 0 4 -N 14.003074 0 -3 -O 15.994915 0 -2 -F 18.9984032 0 -1 -Ne 19.992439 0 0 -Na 22.98977 0 1 -Mg 23.98505 0 2 -Al 26.981541 0 3 -Si 27.976928 0 4 -P 30.973763 0 -3 -S 31.972072 0 -2 -Cl 34.968853 0 -1 -Ar 39.962383 0 0 -K 38.963708 0 1 -Ca 39.962591 0 2 -Sc 44.955914 0 3 -Ti 47.947947 0 4 -V 50.943963 0 5 -Cr 51.94051 0 3 -Mn 54.938046 0 2 -Fe 55.934939 0 3 -Co 58.933198 0 2 -Ni 57.935347 0 2 -Cu 62.929599 0 2 -Zn 63.929145 0 2 -Ga 68.925581 0 3 -Ge 71.92208 0 4 -As 74.921596 0 -3 -Se 79.916521 0 -2 -Br 78.918336 0 -1 -Kr 83.911506 0 0 -Rb 84.9118 0 1 -Sr 87.905625 0 2 -Y 88.905856 0 3 -Zr 89.904708 0 4 -Nb 92.906378 0 5 -Mo 97.905405 0 6 -Tc 98 0 7 -Ru 101.90434 0 4 -Rh 102.905503 0 3 -Pd 105.903475 0 2 -Ag 106.905095 0 1 -Cd 113.903361 0 2 -In 114.903875 0 3 -Sn 119.902199 0 4 -Sb 120.903824 0 -3 -Te 129.906229 0 -2 -I 126.904477 0 -1 -Xe 131.904148 0 0 -Cs 132.905433 0 1 -Ba 137.905236 0 2 -La 138.906355 0 3 -Ce 139.905442 0 3 -Pr 140.907657 0 4 -Nd 141.907731 0 3 -Pm 145 0 3 -Sm 151.919741 0 3 -Eu 152.921243 0 3 -Gd 157.924111 0 3 -Tb 158.92535 0 3 -Dy 163.929183 0 3 -Ho 164.930332 0 3 -Er 165.930305 0 3 -Tm 168.934225 0 3 -Yb 173.938873 0 3 -Lu 174.940785 0 3 -Hf 179.946561 0 4 -Ta 180.948014 0 5 -W 183.950953 0 6 -Re 186.955765 0 7 -Os 191.960603 0 4 -Ir 192.962942 0 4 -Pt 194.964785 0 4 -Au 196.96656 0 3 -Hg 201.970632 0 2 -Tl 204.97441 0 1 -Pb 207.976641 0 2 -Bi 208.980388 0 3 -Po 209 0 4 -At 210 0 -1 -Rn 222 0 0 -Fr 223 0 1 -Ra 227 0 2 -Ac 227 0 3 -Th 232.038054 0 4 -Pa 231 0 5 -U 238.050786 0 6 -Np 237 0 5 -Pu 244 0 4 -Am 243 0 3 -Cm 247 0 3 -Bk 247 0 3 -Cf 251 0 3 -Es 252 0 3 -Fm 257 0 3 -Md 258 0 3 -No 269 0 3 -Lr 260 0 3 +H 1.00794 0.00007 1 +He 4.002602 0.000002 0 +Li 6.941 0.002 1 +Be 9.012182 0.000003 2 +B 10.811 0.007 3 +C 12.0107 0.0008 4 +N 14.00674 0.00007 -3 +O 15.9994 0.0003 -2 +F 18.9984032 0.0000005 -1 +Ne 20.1797 0.0006 0 +Na 22.98977 0.000002 1 +Mg 24.305 0.0006 2 +Al 26.981538 0.000002 3 +Si 28.0855 0.0003 4 +P 30.973761 0.000002 -3 +S 32.066 0.006 -2 +Cl 35.4527 0.0009 -1 +Ar 39.948 0.001 0 +K 39.0983 0.0001 1 +Ca 40.078 0.004 2 +Sc 44.95591 0.000008 3 +Ti 47.867 0.001 4 +V 50.9415 0.0001 5 +Cr 51.9961 0.0006 3 +Mn 54.938049 0.000009 2 +Fe 55.845 0.002 3 +Co 58.9332 0.000009 2 +Ni 58.6934 0.0002 2 +Cu 63.546 0.003 2 +Zn 65.39 0.02 2 +Ga 69.723 0.001 3 +Ge 72.61 0.02 4 +As 74.9216 0.00002 -3 +Se 78.96 0.03 -2 +Br 79.904 0.001 -1 +Kr 83.8 0.01 0 +Rb 85.4678 0.0003 1 +Sr 87.62 0.01 2 +Y 88.90585 0.00002 3 +Zr 91.224 0.002 4 +Nb 92.90638 0.00002 5 +Mo 95.94 0.01 6 +Tc 97.9072 0.0005 7 +Ru 101.07 0.02 4 +Rh 102.9055 0.00002 3 +Pd 106.42 0.01 2 +Ag 107.8682 0.0002 1 +Cd 112.411 0.008 2 +In 114.818 0.003 3 +Sn 118.71 0.007 4 +Sb 121.76 0.001 -3 +Te 127.6 0.03 -2 +I 126.90447 0.00003 -1 +Xe 131.29 0.02 0 +Cs 132.90545 0.00002 1 +Ba 137.327 0.007 2 +La 138.9055 0.0002 3 +Ce 140.116 0.001 3 +Pr 140.90765 0.00002 4 +Nd 144.24 0.03 3 +Pm 144.9127 0.0005 3 +Sm 150.36 0.03 3 +Eu 151.964 0.001 3 +Gd 157.25 0.03 3 +Tb 158.92534 0.00002 3 +Dy 162.5 0.03 3 +Ho 164.93032 0.00002 3 +Er 167.26 0.03 3 +Tm 168.93421 0.00002 3 +Yb 173.04 0.03 3 +Lu 174.967 0.001 3 +Hf 178.49 0.02 4 +Ta 180.9479 0.0001 5 +W 183.84 0.01 6 +Re 186.207 0.001 7 +Os 190.23 0.03 4 +Ir 192.217 0.03 4 +Pt 195.078 0.002 4 +Au 196.96655 0.00002 3 +Hg 200.59 0.02 2 +Tl 204.3833 0.0002 1 +Pb 207.2 0.1 2 +Bi 208.98038 0.00002 3 +Po 208.9824 0.0005 4 +At 209.9871 0.0005 -1 +Rn 222.0176 0.0005 0 +Fr 223.0197 0.0005 1 +Ra 226.0254 0.0001 2 +Ac 227.0278 0.00001 3 +Th 232.0381 0.0001 4 +Pa 231.03588 0.00002 5 +U 238.0289 0.0001 6 +Np 237.0482 0.0005 5 +Pu 244.0642 0.0005 4 +Am 243.0614 0.0005 3 +Cm 247.0703 0.0005 3 +Bk 247.0703 0.0005 3 +Cf 251.0796 0.0005 3 +Es 252.083 0.005 3 +Fm 257.0951 0.0005 3 +Md 258.1 0.05 3 +No 259.1009 0.0005 3 +Lr 262.11 0.05 3 diff --git a/mwt_valu.ini b/mwt_valu.ini index 3e0ce5d..076a9cb 100644 --- a/mwt_valu.ini +++ b/mwt_valu.ini @@ -2,14 +2,16 @@ ; ; File Automatically Created -- Select Save Values and Formulas under the Options Menu ; -Formula0=BrCH2(CH2)7CH2Br -Formula1=FeCl3-6H2O -Formula2=Co(Bpy)(CO)4 -Formula3=^13C6H6-.1H2O -Formula4=HGlyLeuTyrOH -Formula5=BrCH2(CH2)7CH2Br>CH8 -AminoAcidConvertOneLetter=GLY -AminoAcidConvertThreeLetter=Gly-Leu-Tyr +Formula0=CH2 +Formula1=C2H2OCH2 +Formula2=C142H236N39O42S1.135 +Formula3=2H +Formula4=C2H3N +Formula5=SO2H +Formula6=C90H149N23O26S2 +Formula7=HAsn-Ala-Asp-Phe-Gln-Ser-Met-Val-Thr-Gly-Phe-Thr-LysOH +AminoAcidConvertOneLetter=ASGSR +AminoAcidConvertThreeLetter=Ala-Ser-Gly-Ser-Arg AminoAcidConvertSpaceOneLetter=1 AminoAcidConvertDashThreeLetter=1 Mole/MassWeightSource=0 @@ -37,37 +39,37 @@ Mole/MassVolumeTotalUnits=2 Mole/MassLinkConcentrations=0 Mole/MassLinkDilutionVolumeUnits=1 CapillaryFlowFileFormatVersion=2 -CapillaryFlowMode=0 +CapillaryFlowMode=1 CapillaryFlowComputationType=3 CapillaryFlowLinkFlowRate=1 CapillaryFlowLinkLinearVelocity=1 CapillaryFlowShowPeakBroadeningSave=0 CapillaryFlowWeightSource=0 CapillaryFlowCustomMass=100 -CapillaryFlowOpenText0=50 -CapillaryFlowPackedText0=3000 -CapillaryFlowOpenText1=50 -CapillaryFlowPackedText1=50 -CapillaryFlowOpenText2=30 +CapillaryFlowOpenText0=5 +CapillaryFlowPackedText0=350 +CapillaryFlowOpenText1=600 +CapillaryFlowPackedText1=75 +CapillaryFlowOpenText2=0.5 CapillaryFlowPackedText2=75 CapillaryFlowOpenText3=0.0089 CapillaryFlowPackedText3=0.0089 CapillaryFlowOpenText4=5 CapillaryFlowPackedText4=5 -CapillaryFlowOpenText5=100 -CapillaryFlowPackedText5=100 -CapillaryFlowOpenText6=1 -CapillaryFlowPackedText6=1 +CapillaryFlowOpenText5=97368.843749 +CapillaryFlowPackedText5=23.661614 +CapillaryFlowOpenText6=1.189634 +CapillaryFlowPackedText6=3360.783522 CapillaryFlowOpenText7=0.4 CapillaryFlowPackedText7=0.4 CapillaryFlowOpenText8=1 CapillaryFlowPackedText8=1 -CapillaryFlowOpenText9=924.07 -CapillaryFlowPackedText9=100 +CapillaryFlowOpenText9=97368.843749 +CapillaryFlowPackedText9=23.661614 CapillaryFlowOpenText10=30 CapillaryFlowPackedText10=30 -CapillaryFlowOpenText11=1 -CapillaryFlowPackedText11=1 +CapillaryFlowOpenText11=1281.0658 +CapillaryFlowPackedText11=0.0223 CapillaryFlowOpenText12=0.000005 CapillaryFlowPackedText12=0.000005 CapillaryFlowOpenText13=5 @@ -80,15 +82,15 @@ CapillaryFlowOpenText16=0 CapillaryFlowPackedText16=0 CapillaryFlowOpenCombo0=0 CapillaryFlowPackedCombo0=0 -CapillaryFlowOpenCombo1=1 +CapillaryFlowOpenCombo1=4 CapillaryFlowPackedCombo1=1 -CapillaryFlowOpenCombo2=3 +CapillaryFlowOpenCombo2=4 CapillaryFlowPackedCombo2=3 CapillaryFlowOpenCombo3=0 CapillaryFlowPackedCombo3=0 CapillaryFlowOpenCombo4=3 CapillaryFlowPackedCombo4=3 -CapillaryFlowOpenCombo5=2 +CapillaryFlowOpenCombo5=0 CapillaryFlowPackedCombo5=2 CapillaryFlowOpenCombo6=4 CapillaryFlowPackedCombo6=4 @@ -98,7 +100,7 @@ CapillaryFlowOpenCombo8=2 CapillaryFlowPackedCombo8=2 CapillaryFlowOpenCombo9=2 CapillaryFlowPackedCombo9=2 -CapillaryFlowOpenCombo10=2 +CapillaryFlowOpenCombo10=0 CapillaryFlowPackedCombo10=2 CapillaryFlowOpenCombo11=2 CapillaryFlowPackedCombo11=2 @@ -130,67 +132,67 @@ IonComparisonPlotColor=255 IonComparisonPlotType=0 IonComparisonPlotNormalize=1 FinderAction=0 -FinderMWT=200 +FinderMWT=42.0106 FinderPercentMaxWeight=400 -FinderPPM=0 +FinderPPM=1 FinderShowDeltaMass=1 -FinderWtTolerance=0.05 +FinderWtTolerance=10 FinderPercentTolerance=1 -FinderMaxHits=100 +FinderMaxHits=50 FinderSortResults=1 FinderSmartH=1 FinderFindCharge=0 FinderFindMtoZ=0 FinderLimitChargeRange=0 -FinderChargeRangeMin=-4 -FinderChargeRangeMax=4 +FinderChargeRangeMin=-2 +FinderChargeRangeMax=2 FinderFindTargetMtoZ=0 FinderHighlightText=0 FinderAutoBoundsSet=1 FinderSortMode=0 FinderMin0=0 -FinderMax0=10 +FinderMax0=5 FinderCheckElements0=1 FinderPercentValue0=Percent FinderMin1=0 -FinderMax1=10 +FinderMax1=22 FinderCheckElements1=1 FinderPercentValue1=Percent FinderMin2=0 -FinderMax2=10 +FinderMax2=4 FinderCheckElements2=1 FinderPercentValue2=Percent FinderMin3=0 -FinderMax3=10 +FinderMax3=4 FinderCheckElements3=1 FinderPercentValue3=Percent FinderMin4=0 -FinderMax4=10 +FinderMax4=20 FinderCheckElements4=0 FinderPercentValue4=Percent FinderCustomWeight1=# or Element or Abbrev. FinderMin5=0 -FinderMax5=10 +FinderMax5=20 FinderCheckElements5=0 FinderPercentValue5=Percent FinderCustomWeight2=# or Element or Abbrev. FinderMin6=0 -FinderMax6=10 +FinderMax6=20 FinderCheckElements6=0 FinderPercentValue6=Percent FinderCustomWeight3=# or Element or Abbrev. FinderMin7=0 -FinderMax7=10 +FinderMax7=20 FinderCheckElements7=0 FinderPercentValue7=Percent FinderCustomWeight4=# or Element or Abbrev. FinderMin8=0 -FinderMax8=10 +FinderMax8=20 FinderCheckElements8=0 FinderPercentValue8=Percent FinderCustomWeight5=# or Element or Abbrev. FinderMin9=0 -FinderMax9=10 +FinderMax9=20 FinderCheckElements9=0 FinderPercentValue9=Percent FinderCustomWeight6=# or Element or Abbrev. @@ -205,8 +207,8 @@ FragModelModificationSymbol7=$,227.127,False,Cleavable ICAT [(^12C10)H17N3O3] FragModelModificationSymbol8=%,236.127,False,Cleavable ICAT [(^13C9)(^12C)H17N3O3] FragModelModificationSymbol9=~,442.225,False,ICAT D0 [C20H34N4O5S] FragModelModificationSymbol10=`,450.274,False,ICAT D8 [C20H26D8N4O5S] -FragModelNotationMode=1 -FragModelSequence=Arg-His-Pro-Glu-Tyr-Ala-Val +FragModelNotationMode=0 +FragModelSequence=ASGSR FragModelNTerminus=0 FragModelCTerminus=0 FragModelIonType0=0 @@ -218,14 +220,14 @@ FragModelIonsToModify2=1 FragModelWaterLoss=1 FragModelAmmoniaLoss=0 FragModelPhosphateLoss=0 -FragModelDoubleCharge=0 +FragModelDoubleCharge=1 FragModelDoubleChargeThreshold=8 -FragModelTripleCharge=1 +FragModelTripleCharge=0 FragModelTripleChargeThreshold=9 FragModelPrecursorIonRemove=1 FragModelPrecursorIonMass=300 FragModelPrecursorIonMassWindow=2 -FragModelIonMatchWindow=0.5 +FragModelIonMatchWindow=0.2 FragModelIonIntensity0=10 FragModelIonIntensity1=50 FragModelIonIntensity2=50 @@ -243,770 +245,1205 @@ FragModelPlotPredictedSpectrumInverted=1 FragModelAutoLabelMass=0 FragModelFragSpectrumColor=16711680 FragModelMatchingIonDataColor=32768 -FragModelIonMatchList=763 -112.0853,3 -136.0762,59 -137.0843,5 -139.0817,6 -139.1133,17 -139.377,2 -139.7315,2 -140.0848,5 -141.5006,1 -143.1274,15 -143.5475,1 -144.1294,2 -148.0963,2 -156.1161,4 -157.0959,5 -159.0842,2 -159.1246,34 -160.1297,2 -160.1751,1 -163.8093,6 -169.1121,3 -171.0814,1 -171.1163,7 -175.1257,37 -182.1106,3 -185.1759,5 -186.1721,1 -186.2184,1 -187.111,37 -188.121,6 -196.1191,3 -199.1189,12 -199.1768,2 -202.3497,2 -202.3897,6 -202.4608,2 -202.9548,1 -203.0119,3 -205.1135,2 -207.0992,4 -207.1408,8 -213.1642,4 -218.1487,2 -221.9199,2 -227.1035,31 -227.1788,4 -228.0981,4 -228.1437,4 -233.155,3 -235.0365,1 -235.1248,19 -236.1297,7 -240.1542,3 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