diff --git a/BatchComputePeptideMass.txt b/BatchComputePeptideMass.txt index 7988018..276da07 100644 --- a/BatchComputePeptideMass.txt +++ b/BatchComputePeptideMass.txt @@ -13,6 +13,33 @@ MWSHOWSOURCEFORMULA=OFF ; Compute the mass of peptides given in 1-letter notation ONELETTERPEPTIDEWEIGHTMODE=ON +A +B +C +D +E +F +G +H +I +J +K +L +M +N +O +P +Q +R +S +T +U +V +W +X +Y +Z + SHRPTGGAGVGAHVAQVLWDNAVK HIYAQVINPEAQVVAAASTVEK YIAETFLENVEQVTDVR diff --git a/BatchComputePeptideMass.txt.out b/BatchComputePeptideMass.txt.out index e0a2e09..6e77781 100644 --- a/BatchComputePeptideMass.txt.out +++ b/BatchComputePeptideMass.txt.out @@ -2,9051 +2,39 @@ ; Standard deviations will not be displayed ; Source formula will be displayed with proper capitalization ; Display of source formula is now Off -3203.6097932 -4820.2836066 -1888.9417772 -3250.6107032 -4955.5827066 -4830.423205 -3813.9424038 -4942.6049172 -4958.5915816 -3240.5396682 -3260.5083698 -1806.8821566 -3258.6618856 -1894.9635744 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-1324.6986456 -3884.8763382 -3724.1402446 -3695.9317372 -3598.827519 + +; One letter Amino Acid weight mode: input formulas are assumed to be peptides in one-letter notation +89.0476762 +146.1055224 +121.0197482 +133.0375062 +147.0531554 +165.0789746 +75.032027 +155.0694734 +131.0946238 +146.1055224 +146.1055224 +131.0946238 +149.0510466 +132.0534898 +132.0898732 +115.0633254 +146.069139 +174.1116704 +105.0425912 +119.0582404 +191.0429854 +117.0789746 +204.0898732 +146.1055224 +181.0738896 +146.1055224 +2426.2566632 +2337.2327998 +2025.005437 +2154.10554 +2612.3982012 +2066.9849774 +2086.0595358 +2427.3260262 diff --git a/FileIOFunctions.bas b/FileIOFunctions.bas index 152424b..315aaf9 100644 --- a/FileIOFunctions.bas +++ b/FileIOFunctions.bas @@ -1605,6 +1605,8 @@ On Error GoTo ParseFragModelSettingErrorHandler Case "FRAGMODELIONTYPE0": frmFragmentationModelling.chkIonType(0) = lngSettingInFile Case "FRAGMODELIONTYPE1": frmFragmentationModelling.chkIonType(1) = lngSettingInFile Case "FRAGMODELIONTYPE2": frmFragmentationModelling.chkIonType(2) = lngSettingInFile + Case "FRAGMODELIONTYPE3": frmFragmentationModelling.chkIonType(3) = lngSettingInFile + Case "FRAGMODELIONTYPE4": frmFragmentationModelling.chkIonType(4) = lngSettingInFile Case "FRAGMODELIONSTOMODIFY0": frmFragmentationModelling.lstIonsToModify.Selected(0) = lngSettingInFile Case "FRAGMODELIONSTOMODIFY1": frmFragmentationModelling.lstIonsToModify.Selected(1) = lngSettingInFile Case "FRAGMODELIONSTOMODIFY2": frmFragmentationModelling.lstIonsToModify.Selected(2) = lngSettingInFile @@ -2142,6 +2144,8 @@ On Error GoTo SaveSequenceInfoErrorHandler Print #SeqFileNum, "FragModelIonType0=" & CheckBoxToIntegerString(.chkIonType(0)) Print #SeqFileNum, "FragModelIonType1=" & CheckBoxToIntegerString(.chkIonType(1)) Print #SeqFileNum, "FragModelIonType2=" & CheckBoxToIntegerString(.chkIonType(2)) + Print #SeqFileNum, "FragModelIonType3=" & CheckBoxToIntegerString(.chkIonType(3)) + Print #SeqFileNum, "FragModelIonType4=" & CheckBoxToIntegerString(.chkIonType(4)) Print #SeqFileNum, "FragModelIonsToModify0=" & Abs(CIntSafe(.lstIonsToModify.Selected(0))) Print #SeqFileNum, "FragModelIonsToModify1=" & Abs(CIntSafe(.lstIonsToModify.Selected(1))) Print #SeqFileNum, "FragModelIonsToModify2=" & Abs(CIntSafe(.lstIonsToModify.Selected(2))) diff --git a/MWTWIN.BAS b/MWTWIN.BAS index 1c692f2..2077fb5 100644 --- a/MWTWIN.BAS +++ b/MWTWIN.BAS @@ -29,8 +29,8 @@ Option Explicit ' version 6.35 ' *** Be sure to update version in Project | Properties also *** -Public Const PROGRAM_VERSION = "6.45" -Public Const PROGRAM_DATE = "July 6, 2007" +Public Const PROGRAM_VERSION = "6.46" +Public Const PROGRAM_DATE = "October 17, 2009" ' *** ' @@ -2834,9 +2834,13 @@ On Error GoTo SetDefaultValuesAndFormulasErrorHandler SetCheckBox .chkIonType(0), False SetCheckBox .chkIonType(1), True SetCheckBox .chkIonType(2), True + SetCheckBox .chkIonType(3), False + SetCheckBox .chkIonType(4), False .lstIonsToModify.Selected(0) = False .lstIonsToModify.Selected(1) = True .lstIonsToModify.Selected(2) = True + .lstIonsToModify.Selected(3) = False + .lstIonsToModify.Selected(4) = False SetCheckBox .chkWaterLoss, True SetCheckBox .chkAmmoniaLoss, False SetCheckBox .chkPhosphateLoss, False diff --git a/MWT_VALU.bak b/MWT_VALU.bak index d55a626..51e6866 100644 --- a/MWT_VALU.bak +++ b/MWT_VALU.bak @@ -1,17 +1,15 @@ -; Values File for MWTWIN Program (v6.45) +; Values File for MWTWIN Program (v6.46) ; ; File Automatically Created -- Select Save Values and Formulas under the Options Menu ; -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 +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 AminoAcidConvertSpaceOneLetter=1 AminoAcidConvertDashThreeLetter=1 Mole/MassWeightSource=0 @@ -23,53 +21,53 @@ Mole/MassDensity=1 Mole/MassToUnits=8 Mole/MassVolume=100 Mole/MassVolumeUnits=2 -Mole/MassMolarity=10.0 +Mole/MassMolarity=1 Mole/MassMolarityUnits=0 Mole/MassDilutionMode=0 Mole/MassMolarityInitial=10 Mole/MassMolarityInitialUnits=0 -Mole/MassVolumeInitial=3.0 +Mole/MassVolumeInitial=3 Mole/MassVolumeInitialUnits=2 Mole/MassMolarityFinal=2 Mole/MassMolarityFinalUnits=0 -Mole/MassVolumeSolvent=12.0 +Mole/MassVolumeSolvent=12 Mole/MassVolumeSolventUnits=2 Mole/MassVolumeTotal=15 Mole/MassVolumeTotalUnits=2 Mole/MassLinkConcentrations=0 Mole/MassLinkDilutionVolumeUnits=1 CapillaryFlowFileFormatVersion=2 -CapillaryFlowMode=1 +CapillaryFlowMode=0 CapillaryFlowComputationType=3 CapillaryFlowLinkFlowRate=1 CapillaryFlowLinkLinearVelocity=1 CapillaryFlowShowPeakBroadeningSave=0 CapillaryFlowWeightSource=0 CapillaryFlowCustomMass=100 -CapillaryFlowOpenText0=5 -CapillaryFlowPackedText0=350 -CapillaryFlowOpenText1=600 -CapillaryFlowPackedText1=75 -CapillaryFlowOpenText2=0.5 +CapillaryFlowOpenText0=50 +CapillaryFlowPackedText0=3000 +CapillaryFlowOpenText1=50 +CapillaryFlowPackedText1=50 +CapillaryFlowOpenText2=30 CapillaryFlowPackedText2=75 CapillaryFlowOpenText3=0.0089 CapillaryFlowPackedText3=0.0089 CapillaryFlowOpenText4=5 CapillaryFlowPackedText4=5 -CapillaryFlowOpenText5=97368.843749 -CapillaryFlowPackedText5=23.661614 -CapillaryFlowOpenText6=1.189634 -CapillaryFlowPackedText6=3360.783522 +CapillaryFlowOpenText5=100 +CapillaryFlowPackedText5=100 +CapillaryFlowOpenText6=1 +CapillaryFlowPackedText6=1 CapillaryFlowOpenText7=0.4 CapillaryFlowPackedText7=0.4 CapillaryFlowOpenText8=1 CapillaryFlowPackedText8=1 -CapillaryFlowOpenText9=97368.843749 -CapillaryFlowPackedText9=23.661614 +CapillaryFlowOpenText9=100 +CapillaryFlowPackedText9=100 CapillaryFlowOpenText10=30 CapillaryFlowPackedText10=30 -CapillaryFlowOpenText11=1281.0658 -CapillaryFlowPackedText11=0.0223 +CapillaryFlowOpenText11=1 +CapillaryFlowPackedText11=1 CapillaryFlowOpenText12=0.000005 CapillaryFlowPackedText12=0.000005 CapillaryFlowOpenText13=5 @@ -82,15 +80,15 @@ CapillaryFlowOpenText16=0 CapillaryFlowPackedText16=0 CapillaryFlowOpenCombo0=0 CapillaryFlowPackedCombo0=0 -CapillaryFlowOpenCombo1=4 +CapillaryFlowOpenCombo1=1 CapillaryFlowPackedCombo1=1 -CapillaryFlowOpenCombo2=4 +CapillaryFlowOpenCombo2=3 CapillaryFlowPackedCombo2=3 CapillaryFlowOpenCombo3=0 CapillaryFlowPackedCombo3=0 CapillaryFlowOpenCombo4=3 CapillaryFlowPackedCombo4=3 -CapillaryFlowOpenCombo5=0 +CapillaryFlowOpenCombo5=2 CapillaryFlowPackedCombo5=2 CapillaryFlowOpenCombo6=4 CapillaryFlowPackedCombo6=4 @@ -100,7 +98,7 @@ CapillaryFlowOpenCombo8=2 CapillaryFlowPackedCombo8=2 CapillaryFlowOpenCombo9=2 CapillaryFlowPackedCombo9=2 -CapillaryFlowOpenCombo10=0 +CapillaryFlowOpenCombo10=2 CapillaryFlowPackedCombo10=2 CapillaryFlowOpenCombo11=2 CapillaryFlowPackedCombo11=2 @@ -132,67 +130,67 @@ IonComparisonPlotColor=255 IonComparisonPlotType=0 IonComparisonPlotNormalize=1 FinderAction=0 -FinderMWT=28 +FinderMWT=200 FinderPercentMaxWeight=400 FinderPPM=0 FinderShowDeltaMass=1 -FinderWtTolerance=0.1 +FinderWtTolerance=0.05 FinderPercentTolerance=1 -FinderMaxHits=50 +FinderMaxHits=100 FinderSortResults=1 FinderSmartH=1 FinderFindCharge=0 FinderFindMtoZ=0 FinderLimitChargeRange=0 -FinderChargeRangeMin=-2 -FinderChargeRangeMax=2 +FinderChargeRangeMin=-4 +FinderChargeRangeMax=4 FinderFindTargetMtoZ=0 FinderHighlightText=0 FinderAutoBoundsSet=1 FinderSortMode=0 FinderMin0=0 -FinderMax0=3 +FinderMax0=10 FinderCheckElements0=1 FinderPercentValue0=Percent FinderMin1=0 -FinderMax1=15 +FinderMax1=10 FinderCheckElements1=1 FinderPercentValue1=Percent FinderMin2=0 -FinderMax2=3 +FinderMax2=10 FinderCheckElements2=1 FinderPercentValue2=Percent FinderMin3=0 -FinderMax3=3 +FinderMax3=10 FinderCheckElements3=1 FinderPercentValue3=Percent FinderMin4=0 -FinderMax4=20 +FinderMax4=10 FinderCheckElements4=0 FinderPercentValue4=Percent FinderCustomWeight1=# or Element or Abbrev. FinderMin5=0 -FinderMax5=20 +FinderMax5=10 FinderCheckElements5=0 FinderPercentValue5=Percent FinderCustomWeight2=# or Element or Abbrev. FinderMin6=0 -FinderMax6=20 +FinderMax6=10 FinderCheckElements6=0 FinderPercentValue6=Percent FinderCustomWeight3=# or Element or Abbrev. FinderMin7=0 -FinderMax7=20 +FinderMax7=10 FinderCheckElements7=0 FinderPercentValue7=Percent FinderCustomWeight4=# or Element or Abbrev. FinderMin8=0 -FinderMax8=20 +FinderMax8=10 FinderCheckElements8=0 FinderPercentValue8=Percent FinderCustomWeight5=# or Element or Abbrev. FinderMin9=0 -FinderMax9=20 +FinderMax9=10 FinderCheckElements9=0 FinderPercentValue9=Percent FinderCustomWeight6=# or Element or Abbrev. @@ -207,27 +205,29 @@ 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=0 -FragModelSequence=ASGSR +FragModelNotationMode=1 +FragModelSequence=Arg-His-Pro-Glu-Tyr-Ala-Val FragModelNTerminus=0 FragModelCTerminus=0 FragModelIonType0=0 FragModelIonType1=1 FragModelIonType2=1 +FragModelIonType3=0 +FragModelIonType4=0 FragModelIonsToModify0=0 FragModelIonsToModify1=1 FragModelIonsToModify2=1 FragModelWaterLoss=1 FragModelAmmoniaLoss=0 FragModelPhosphateLoss=0 -FragModelDoubleCharge=1 +FragModelDoubleCharge=0 FragModelDoubleChargeThreshold=8 FragModelTripleCharge=0 FragModelTripleChargeThreshold=9 FragModelPrecursorIonRemove=1 FragModelPrecursorIonMass=300 FragModelPrecursorIonMassWindow=2 -FragModelIonMatchWindow=0.2 +FragModelIonMatchWindow=0.5 FragModelIonIntensity0=10 FragModelIonIntensity1=50 FragModelIonIntensity2=50 @@ -245,1217 +245,137 @@ FragModelPlotPredictedSpectrumInverted=1 FragModelAutoLabelMass=0 FragModelFragSpectrumColor=16711680 FragModelMatchingIonDataColor=32768 -FragModelIonMatchList=1198 -347.242,10.26 -351.384,11.01 -354.247,6.03 -356.123,22.35 -359.114,8.02 -362.265,57 -363.965,22.06 -365.529,2.93 -367.267,17.53 -368.251,9.6 -373.305,25.01 -379.122,41.4 -379.772,4.34 -381.365,8.73 -385.299,6.09 -388.432,18.61 -389.174,29.19 -391.164,3.36 -393.064,8.21 -393.958,5.74 -397.543,10.82 -398.19,3.63 -403.232,12.62 -404.392,16.39 -405.042,9.42 -405.997,25.3 -408.398,34.8 -409.335,24.8 -412.215,11.05 -413.247,4.06 -417.984,16.46 -419.024,5.4 -422.415,34.08 -424.022,23.84 -427.229,15.65 -430.158,23.89 -430.927,2.58 -432.218,16.44 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+877.088684,6.742137 +889.322998,41.579563 +890.258789,33.212597 +916.207458,4.955879 +926.597961,121.088196 +937.146179,15.186811 +955.109558,28.677919 +956.32666,12.122514 +964.102722,5.201563 +969.204285,5.448964 +970.091248,12.247323 +979.588928,23.069366 +988.379211,6.480985 +990.290039,24.064434 +991.681946,15.523876 +992.543884,12.344821 +1012.349792,5.858022 +1054.383423,14.288252 +1055.228149,4.953639 +1068.18335,7.817871 +1102.345703,6.277771 +1167.16333,28.083916 +1168.30835,16.37755 +1183.094849,1.763781 +1266.145874,7.394889 +1269.435181,4.751553 +1380.194824,7.63374 +1556.570679,9.905843 FragModelIonMatchListEnd -FragModelIonMatchListCaption= +FragModelIonMatchListCaption=QC_Shew_08_04_pt5_: Scan 367-368 FragModelIonAlignment=0 [PlotOptions_Series1] SeriesPlotMode=1 SeriesLineStyle=0 SeriesLineWidth=1 -SeriesLineColor=16711680 -SeriesLineToBaseColor=16711680 -SeriesBarFillColor=16711680 +SeriesLineColor=255 +SeriesLineToBaseColor=255 +SeriesBarFillColor=255 SeriesPointStyle=0 -SeriesPointColor=16711680 +SeriesPointColor=255 AnnotationFontName=Arial AnnotationFontSize=10 AnnotationFontColor=0 @@ -1463,11 +383,11 @@ AnnotationFontColor=0 SeriesPlotMode=1 SeriesLineStyle=0 SeriesLineWidth=1 -SeriesLineColor=32768 -SeriesLineToBaseColor=32768 -SeriesBarFillColor=32768 +SeriesLineColor=40960 +SeriesLineToBaseColor=40960 +SeriesBarFillColor=40960 SeriesPointStyle=0 -SeriesPointColor=32768 +SeriesPointColor=40960 AnnotationFontName=Arial AnnotationFontSize=10 AnnotationFontColor=0 @@ -1502,7 +422,73 @@ PrecisionY=1 CursorVisible=True CursorSnapToData=False CursorColor=0 -CursorPositionX=100 +CursorPositionX=0 +CursorPositionY=0 +AutoLabelPeaksDisplayXPosition=True +AutoLabelPeaksDisplayYPosition=False +AutoLabelPeaksIncludeArrow=False +AutoLabelPeaksHideInDenseRegions=True +AutoLabelPeaksCaptionAngle=0 +AutoLabelPeaksIntensityThresholdMinimum=10 +AutoLabelPeaksMinimumIntensityPercentageOfMaximum=0 +AutoLabelPeaksPeakWidthMinimumPoints=5 +AutoLabelPeaksLabelCountMaximum=100 +[PlotOptions_Series1] +SeriesPlotMode=1 +SeriesLineStyle=0 +SeriesLineWidth=1 +SeriesLineColor=255 +SeriesLineToBaseColor=255 +SeriesBarFillColor=255 +SeriesPointStyle=0 +SeriesPointColor=255 +AnnotationFontName=Arial +AnnotationFontSize=10 +AnnotationFontColor=0 +[PlotOptions_Series2] +SeriesPlotMode=1 +SeriesLineStyle=0 +SeriesLineWidth=1 +SeriesLineColor=40960 +SeriesLineToBaseColor=40960 +SeriesBarFillColor=40960 +SeriesPointStyle=0 +SeriesPointColor=40960 +AnnotationFontName=Arial +AnnotationFontSize=10 +AnnotationFontColor=0 +[GlobalPlotOptions] +Title= +Subtitle= +XAxis= +YAxis= +LabelFontName=Arial +LabelFontSize=Arial +LabelFontColor=0 +PlotBackgroundColor=16777215 +NormalizeOnLoadOrPaste=True +NormalizationConstant=100 +GridLinesXColorMajor=0 +GridLinesXColorMinor=8421504 +GridLinesYColorMajor=0 +GridLinesYColorMinor=8421504 +GridLinesXVisibleMajor=False +GridLinesXVisibleMinor=False +GridLinesYVisibleMajor=False +GridLinesYVisibleMinor=False +AnnotationDensityAutoHideCaptions=True +AnnotationDensityToleranceAutoAdjust=True +AnnotationDensityToleranceX=0.562291337199086 +AnnotationDensityToleranceY=0.5420054200542 +AutoScaleVisibleY=False +FixMinimumYAtZero=False +AutoAdjustScalingToIncludeCaptions=True +PrecisionX=2 +PrecisionY=1 +CursorVisible=True +CursorSnapToData=False +CursorColor=0 +CursorPositionX=0 CursorPositionY=0 AutoLabelPeaksDisplayXPosition=True AutoLabelPeaksDisplayYPosition=False diff --git a/MsiSetup/Edit MwtWin_Installer.bat b/MsiSetup/Edit MwtWin_Installer.bat index 4111505..0e08733 100644 --- a/MsiSetup/Edit MwtWin_Installer.bat +++ b/MsiSetup/Edit MwtWin_Installer.bat @@ -1 +1 @@ -"C:\Program Files\Microsoft Visual Studio\Common\IDE\IDE98\DEVENV.EXE" "D:\My Documents\Projects\DataMining\MwtWin\MsiSetup\MwtWinMsiSetup.sln" \ No newline at end of file +"C:\Program Files (x86)\Microsoft Visual Studio\Common\IDE\IDE98\DEVENV.EXE" "F:\My Documents\Projects\DataMining\MwtWin\MsiSetup\MwtWinMsiSetup.sln" \ No newline at end of file diff --git a/MsiSetup/MwtWinMsiSetup.cache b/MsiSetup/MwtWinMsiSetup.cache index 3186291..cc68004 100644 Binary files a/MsiSetup/MwtWinMsiSetup.cache and b/MsiSetup/MwtWinMsiSetup.cache differ diff --git a/MsiSetup/MwtWinMsiSetup.wip b/MsiSetup/MwtWinMsiSetup.wip index f76606a..18d8b78 100644 Binary files a/MsiSetup/MwtWinMsiSetup.wip and b/MsiSetup/MwtWinMsiSetup.wip differ diff --git a/MwtWinDll/MwtWinDll_MergeModule/MwtWinDll_MergeModule.cache b/MwtWinDll/MwtWinDll_MergeModule/MwtWinDll_MergeModule.cache index 6cfa1ed..a43539e 100644 Binary files a/MwtWinDll/MwtWinDll_MergeModule/MwtWinDll_MergeModule.cache and b/MwtWinDll/MwtWinDll_MergeModule/MwtWinDll_MergeModule.cache differ diff --git a/Mwtwin.vbp b/Mwtwin.vbp index c5b5271..8515526 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{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 +Reference=*\G{ADB880A2-D8FF-11CF-9377-00AA003B7A11}#4.0#0#C:\WINDOWS\SysWow64\hhctrl.ocx#HHCtrl 4.0 Type Library +Reference=*\G{F935DC20-1CF0-11D0-ADB9-00C04FD58A0B}#1.0#0#C:\WINDOWS\SysWOW64\wshom.ocx#Windows Script Host Object Model +Reference=*\G{C4BE505F-B909-4F29-9F14-365325BDB989}#2e.0#0#..\CWSpectrumDLL\CWSpectrumDll.dll#CWSpectrumDLL +Reference=*\G{5847469D-67A3-42D8-841C-FE5A387950AE}#1.0#0#MwtWinDll\mwtwindll.dll#Molecular Weight Calculator - Dll Version +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 Form=mwtwin.frm Module=MwtWinProcedures; MWTWIN.BAS Form=ABOUT.FRM @@ -52,8 +52,8 @@ HelpContextID="0" Description="Molecular Weight Calculator for Windows, v6.41" CompatibleMode="0" MajorVer=6 -MinorVer=45 -RevisionVer=231 +MinorVer=46 +RevisionVer=235 AutoIncrementVer=1 ServerSupportFiles=0 VersionComments="by Matthew Monroe " diff --git a/Mwtwin.vbw b/Mwtwin.vbw index 1d2045e..17ab9f9 100644 --- a/Mwtwin.vbw +++ b/Mwtwin.vbw @@ -1,16 +1,16 @@ -frmMain = 77, 74, 885, 585, C, 0, 0, 778, 399, C -MwtWinProcedures = 83, 45, 472, 524, Z +frmMain = 77, 74, 885, 585, Z, 0, 0, 778, 399, C +MwtWinProcedures = 83, 45, 472, 524, frmAboutBox = 22, 22, 273, 284, C, 50, 10, 818, 658, C frmChangeFont = -77, 22, 565, 368, C, 0, 0, 318, 262, C frmChangeValue = 44, 44, 686, 390, C, 66, 66, 384, 328, C frmCalculator = 0, 0, 318, 262, C, 110, 110, 428, 372, C -frmFinderModeWarn = 88, 88, 595, 353, C, 44, 19, 541, 376, C +frmFinderModeWarn = 88, 88, 595, 353, , 44, 19, 541, 376, C frmFinderOptions = 132, 132, 606, 428, C, 424, 218, 898, 514, C -frmProgramPreferences = 88, 88, 510, 384, C, 110, 28, 587, 461, C +frmProgramPreferences = 88, 88, 510, 384, , 110, 28, 587, 461, C frmEquationsPackedCapillary = 66, 66, 320, 514, C, 22, 36, 599, 484, C frmEquationsOpenTube = 44, 44, 693, 414, C, 176, 176, 753, 624, C frmEquationsBroadening = 44, 44, 554, 492, C, 22, 22, 563, 512, C -frmChooseLanguage = 135, 135, 488, 492, C, 110, 110, 759, 480, C +frmChooseLanguage = 135, 135, 488, 492, , 110, 110, 759, 480, C FileIOFunctions = 154, 154, 803, 524, frmAminoAcidConverter = 66, 66, 569, 436, C, 22, 22, 735, 434, C frmStrings = 110, 110, 677, 480, C, 44, 44, 421, 280, C @@ -21,8 +21,8 @@ frmMMConvert = 0, 0, 652, 348, C, 81, 54, 685, 409, C modSharedVBRoutines = 25, 25, 705, 372, frmSetValue = 88, 88, 799, 416, C, 88, 88, 778, 407, C frmFragmentationModelling = 69, 69, 366, 422, , -165, 120, 416, 486, C -frmIonMatchOptions = 57, 37, 486, 405, C, 548, 10, 983, 391, C -frmFinder = 44, 44, 717, 414, C, 22, 22, 695, 392, C +frmIonMatchOptions = 57, 37, 486, 405, , 548, 10, 983, 391, C +frmFinder = 44, 44, 717, 414, , 22, 22, 695, 392, C frmIsotopicDistribution = 110, 110, 510, 480, , 88, 88, 713, 458, C frmProgress = 23, 23, 632, 406, C, 0, 0, 609, 383, C frmEditAbbrevDetails = 0, 0, 631, 385, C, 138, 138, 769, 523, C diff --git a/RevisionHistory.txt b/RevisionHistory.txt index 5dcdddc..475df93 100644 --- a/RevisionHistory.txt +++ b/RevisionHistory.txt @@ -508,3 +508,6 @@ Revision 6.44 - June 1, 2007 Revision 6.45 - July 6, 2007 - Fixed bug in the Isotopic Distribution Modeler that caused the program to lock up (due to an infinite loop) when plotting the distribution for elements with only one known isotope (e.g. Co or P) + +Revision 6.46 - October 16, 2009 + - Added support for c and z ions on Peptide Sequence Fragmentation Modelling window diff --git a/frmFragmentationModelling.frm b/frmFragmentationModelling.frm index a28b725..fc16439 100644 --- a/frmFragmentationModelling.frm +++ b/frmFragmentationModelling.frm @@ -1,5 +1,5 @@ VERSION 5.00 -Object = "{5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0"; "MSFLXGRD.OCX" +Object = "{5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0"; "MSFlxGrd.ocx" Begin VB.Form frmFragmentationModelling Caption = "Peptide Sequence Fragmentation Modelling" ClientHeight = 8640 @@ -426,42 +426,42 @@ Begin VB.Form frmFragmentationModelling Begin VB.CheckBox chkPhosphateLoss Caption = "Loss of PO4" Height = 255 - Left = 600 + Left = 840 TabIndex = 24 Tag = "12255" Top = 680 - Width = 1700 + Width = 1500 End Begin VB.ListBox lstIonsToModify Height = 645 ItemData = "frmFragmentationModelling.frx":08CA Left = 120 - List = "frmFragmentationModelling.frx":08D7 + List = "frmFragmentationModelling.frx":08DD MultiSelect = 1 'Simple TabIndex = 21 Tag = "12235" ToolTipText = "Choose ions to which losses will be applied" Top = 240 - Width = 375 + Width = 550 End Begin VB.CheckBox chkAmmoniaLoss Caption = "Loss of NH3" Height = 255 - Left = 600 + Left = 840 TabIndex = 23 Tag = "12250" Top = 440 - Width = 1700 + Width = 1500 End Begin VB.CheckBox chkWaterLoss Caption = "Loss of H2O" Height = 255 - Left = 600 + Left = 840 TabIndex = 22 Tag = "12240" Top = 200 Value = 1 'Checked - Width = 1700 + Width = 1500 End End Begin VB.Frame fraIonTypes @@ -472,6 +472,26 @@ Begin VB.Form frmFragmentationModelling Tag = "12200" Top = 3000 Width = 2415 + Begin VB.CheckBox chkIonType + Caption = "C Ions" + Height = 255 + Index = 3 + Left = 1200 + TabIndex = 58 + Tag = "12215" + Top = 480 + Width = 1000 + End + Begin VB.CheckBox chkIonType + Caption = "Z Ions" + Height = 255 + Index = 4 + Left = 1200 + TabIndex = 57 + Tag = "12220" + Top = 720 + Width = 1000 + End Begin VB.CheckBox chkIonType Caption = "&Y Ions" Height = 255 @@ -481,7 +501,7 @@ Begin VB.Form frmFragmentationModelling Tag = "12220" Top = 720 Value = 1 'Checked - Width = 2130 + Width = 1000 End Begin VB.CheckBox chkIonType Caption = "&B Ions" @@ -492,7 +512,7 @@ Begin VB.Form frmFragmentationModelling Tag = "12215" Top = 480 Value = 1 'Checked - Width = 2175 + Width = 1000 End Begin VB.CheckBox chkIonType Caption = "&A Ions" @@ -502,7 +522,7 @@ Begin VB.Form frmFragmentationModelling TabIndex = 17 Tag = "12210" Top = 240 - Width = 2175 + Width = 1000 End End Begin MSFlexGridLib.MSFlexGrid grdFragMasses @@ -673,7 +693,7 @@ Attribute VB_PredeclaredId = True Attribute VB_Exposed = False Option Explicit -Private Const TOTAL_POSSIBLE_ION_TYPES = 3 +Private Const TOTAL_POSSIBLE_ION_TYPES = 5 Private Const MAX_CHARGE_STATE = 3 Private Const MAX_MODIFICATIONS = 6 ' Maximum number of modifications for a single residue Private Const SHOULDER_ION_PREFIX = "Shoulder-" @@ -685,6 +705,8 @@ Private Const MAX_SERIES_COUNT = 32 'Const itAIon = 0 'Const itBIon = 1 'Const itYIon = 2 +'Const itCIon = 3 +'Const itZIon = 4 Private Const MAX_BIN_COUNT = 50000 Private Const ION_SEPARATION_TOLERANCE_TO_AUTO_ENABLE_BINNING = 0.2 @@ -1781,6 +1803,9 @@ Private Function InitializeFragMassGrid(strColumnHeaders() As String, lngColCoun Dim blnMatched As Boolean, blnSeqColumnAdded As Boolean Dim strYIonSymbol As String + Dim strZIonSymbol As String + Dim strFirstChar As String + Dim strColumnHeadersToAdd() As String Dim lngColHeadersToAddCount As Long Dim lngColHeadersToAddDimCount As Long @@ -1830,16 +1855,18 @@ On Error GoTo InitializeFragMassGridErrorHandler lngColumnWidths(1) = 700 strYIonSymbol = objMwtWin.Peptide.LookupIonTypeString(itYIon) + strZIonSymbol = objMwtWin.Peptide.LookupIonTypeString(itZIon) If lngColHeadersToAddCount > 0 Then - ' Sort strColumnHeadersToAdd() alphabetically (a, b, then y) + ' Sort strColumnHeadersToAdd() alphabetically (a, b, y, c, or z) ShellSortString strColumnHeadersToAdd(), 0, lngColHeadersToAddCount - 1 ' Append the items in strColumnHeadersToAdd() to strColumnHeaders For lngColIndex = 0 To lngColHeadersToAddCount - 1 If lngColIndex < lngColHeadersToAddCount And Not blnSeqColumnAdded Then - ' Check if this column is the first y-ion column - If Left(strColumnHeadersToAdd(lngColIndex), 1) = strYIonSymbol Then + ' Check if this column is the first y-ion or z-ion column + strFirstChar = Left(strColumnHeadersToAdd(lngColIndex), 1) + If strFirstChar = strYIonSymbol Or strFirstChar = strZIonSymbol Then strColumnHeaders(lngColCount) = LookupLanguageCaption(12520, "Seq.") lngSeqColIndex = lngColCount lngColCount = lngColCount + 1 @@ -2364,8 +2391,8 @@ Private Sub MatchIons() Next lngIonIndex ' Now examine udtResidueMatched() to determine dblBeta - ' Beta is incremented by 0.075 for each successive b, b++, y, or y++ ion - For eIonType = itBIon To itYIon + ' Beta is incremented by 0.075 for each successive b, b++, y, y++, c, c++, z, or z++ ion + For eIonType = itBIon To itZIon For intChargeIndex = 1 To 2 For lngResidueIndex = 0 To lngResidueCount - 2 If udtResidueMatched(lngResidueIndex).IonHit(eIonType, intChargeIndex) Then @@ -2883,6 +2910,8 @@ Private Sub PopulateComboBoxes() .AddItem UCase(LookupLanguageCaption(12600, "a")) .AddItem UCase(LookupLanguageCaption(12610, "b")) .AddItem UCase(LookupLanguageCaption(12620, "y")) + .AddItem UCase(LookupLanguageCaption(12630, "c")) + .AddItem UCase(LookupLanguageCaption(12640, "z")) .Selected(0) = False .Selected(1) = True .Selected(2) = True @@ -3327,6 +3356,7 @@ On Error GoTo UpdateFragmentationSpectrumOptionsHandler Exit Sub UpdateFragmentationSpectrumOptionsHandler: +Resume GeneralErrorHandler "frmFragmentationModelling|UpdateFragmentationSpectrumOptions", Err.Number, "Last good line number = " & Trim(intLastGoodLineNumber) & vbCrLf & Err.Description End Sub @@ -3540,6 +3570,7 @@ Private Sub Form_Activate() If lclFragMatchSettingsChanged And IonMatchListCount > 0 Then ' Does this code ever get reached? + ' Yes, if no ion types are selected, then this code could be encountered Debug.Assert False UpdateIonMatchListWrapper End If @@ -3554,18 +3585,26 @@ Private Sub Form_KeyDown(KeyCode As Integer, Shift As Integer) End Sub Private Sub Form_Load() - + Dim strCurrentTask As String + On Error GoTo FormLoadErrorHandler + strCurrentTask = "Loading frmFragmentationModelling" + If objSpectrum Is Nothing Then + strCurrentTask = "Instantiating CWSpectrumDLL.Spectrum on frmFragmentationModelling" Set objSpectrum = New CWSpectrumDLL.Spectrum End If + + strCurrentTask = "Initializing objSpectrum on frmFragmentationModelling" With objSpectrum .SetSeriesCount 2 .SetSeriesPlotMode 1, pmStickToZero, True End With mNeedToZoomOutFull = True + strCurrentTask = "Initializing frmFragmentationModelling" + SetDtaTxtFileBrowserMenuVisibility False SetIonMatchListVisibility False @@ -3587,7 +3626,7 @@ On Error GoTo FormLoadErrorHandler Exit Sub FormLoadErrorHandler: - GeneralErrorHandler "frmFragmentationModelling|Form_Load", Err.Number, Err.Description + GeneralErrorHandler "frmFragmentationModelling|Form_Load", Err.Number, "Error " & strCurrentTask & ": " & Err.Description End Sub diff --git a/frmFragmentationModelling.frx b/frmFragmentationModelling.frx index e54721b..2916885 100644 Binary files a/frmFragmentationModelling.frx and b/frmFragmentationModelling.frx differ diff --git a/frmIonMatchingOptions.frm b/frmIonMatchingOptions.frm index 80db580..45e1377 100644 --- a/frmIonMatchingOptions.frm +++ b/frmIonMatchingOptions.frm @@ -2,7 +2,7 @@ VERSION 5.00 Begin VB.Form frmIonMatchOptions BorderStyle = 3 'Fixed Dialog Caption = "Ion Matching Options" - ClientHeight = 6960 + ClientHeight = 7155 ClientLeft = 45 ClientTop = 330 ClientWidth = 8250 @@ -11,7 +11,7 @@ Begin VB.Form frmIonMatchOptions LinkTopic = "Form1" MaxButton = 0 'False MinButton = 0 'False - ScaleHeight = 6960 + ScaleHeight = 7155 ScaleWidth = 8250 ShowInTaskbar = 0 'False StartUpPosition = 3 'Windows Default @@ -100,7 +100,7 @@ Begin VB.Form frmIonMatchOptions Left = 120 TabIndex = 22 Tag = "14200" - Top = 4920 + Top = 5280 Width = 3735 Begin VB.CheckBox chkFragSpecEmphasizeProlineYIons Caption = "Emphasize Proline y ions" @@ -137,7 +137,7 @@ Begin VB.Form frmIonMatchOptions Left = 480 TabIndex = 34 Tag = "14010" - Top = 6120 + Top = 6480 Width = 1275 End Begin VB.CommandButton cmdOK @@ -147,7 +147,7 @@ Begin VB.Form frmIonMatchOptions Left = 2160 TabIndex = 35 Tag = "4000" - Top = 6120 + Top = 6480 Width = 1155 End Begin VB.Frame fraNormalization @@ -247,19 +247,37 @@ Begin VB.Form frmIonMatchOptions End Begin VB.Frame fraIonIntensities Caption = "Ion Intensities of Predicted Ions" - Height = 2295 + Height = 2655 Left = 120 TabIndex = 11 Tag = "14150" Top = 2520 Width = 3735 + Begin VB.TextBox txtIonIntensity + Height = 285 + Index = 4 + Left = 2760 + TabIndex = 39 + Text = "50" + Top = 1600 + Width = 800 + End + Begin VB.TextBox txtIonIntensity + Height = 285 + Index = 3 + Left = 2760 + TabIndex = 38 + Text = "50" + Top = 1275 + Width = 800 + End Begin VB.TextBox txtIonIntensity Height = 285 Index = 0 Left = 2760 TabIndex = 13 Text = "10" - Top = 360 + Top = 300 Width = 800 End Begin VB.TextBox txtNeutralLosses @@ -267,7 +285,7 @@ Begin VB.Form frmIonMatchOptions Left = 2760 TabIndex = 21 Text = "10" - Top = 1800 + Top = 2250 Width = 800 End Begin VB.TextBox txtBYIonShoulders @@ -275,7 +293,7 @@ Begin VB.Form frmIonMatchOptions Left = 2760 TabIndex = 19 Text = "25" - Top = 1440 + Top = 1925 Width = 800 End Begin VB.TextBox txtIonIntensity @@ -284,7 +302,7 @@ Begin VB.Form frmIonMatchOptions Left = 2760 TabIndex = 17 Text = "50" - Top = 1080 + Top = 950 Width = 800 End Begin VB.TextBox txtIonIntensity @@ -293,9 +311,29 @@ Begin VB.Form frmIonMatchOptions Left = 2760 TabIndex = 15 Text = "50" - Top = 720 + Top = 625 Width = 800 End + Begin VB.Label lblIonIntensity + Caption = "Z Ion Intensity" + Height = 255 + Index = 4 + Left = 120 + TabIndex = 41 + Tag = "14170" + Top = 1600 + Width = 2655 + End + Begin VB.Label lblIonIntensity + Caption = "C Ion Intensity" + Height = 255 + Index = 3 + Left = 120 + TabIndex = 40 + Tag = "14170" + Top = 1275 + Width = 2655 + End Begin VB.Label lblIonIntensity Caption = "A Ion Intensity" Height = 255 @@ -303,7 +341,7 @@ Begin VB.Form frmIonMatchOptions Left = 120 TabIndex = 12 Tag = "14160" - Top = 360 + Top = 300 Width = 2660 End Begin VB.Label lblNeutralLosses @@ -312,8 +350,8 @@ Begin VB.Form frmIonMatchOptions Left = 120 TabIndex = 20 Tag = "14190" - Top = 1800 - Width = 2660 + Top = 2250 + Width = 2655 End Begin VB.Label lblBYIonShoulders Caption = "B/Y Ion shoulders" @@ -321,8 +359,8 @@ Begin VB.Form frmIonMatchOptions Left = 120 TabIndex = 18 Tag = "14180" - Top = 1440 - Width = 2660 + Top = 1925 + Width = 2655 End Begin VB.Label lblIonIntensity Caption = "Y Ion Intensity" @@ -331,7 +369,7 @@ Begin VB.Form frmIonMatchOptions Left = 120 TabIndex = 16 Tag = "14170" - Top = 1080 + Top = 950 Width = 2660 End Begin VB.Label lblIonIntensity @@ -341,7 +379,7 @@ Begin VB.Form frmIonMatchOptions Left = 120 TabIndex = 14 Tag = "14165" - Top = 720 + Top = 625 Width = 2660 End End @@ -484,7 +522,7 @@ Private Sub Form_Load() On Error GoTo IonMatchOptionsErrorHandler - SizeAndCenterWindow Me, cWindowTopCenter, 8350, 7360 + SizeAndCenterWindow Me, cWindowTopCenter, 8350, 7635 EnableDisableControls diff --git a/images/SourceDocs/IonFragmentation.ppt b/images/SourceDocs/IonFragmentation.ppt index 95e8b51..275ac67 100644 Binary files a/images/SourceDocs/IonFragmentation.ppt and b/images/SourceDocs/IonFragmentation.ppt differ diff --git a/mwt_elem.dat b/mwt_elem.dat index 5303c4b..1feaae9 100644 --- a/mwt_elem.dat +++ b/mwt_elem.dat @@ -1,4 +1,4 @@ -; Elements File for MWTWIN program (v6.45) +; Elements File for MWTWIN program (v6.46) ; ; Comments may be added by preceding with a semicolon ; The heading [ELEMENTWEIGHTTYPE] 1 signifies that Average Elemental Weights are diff --git a/mwt_valu.ini b/mwt_valu.ini index 076a9cb..f2c9efc 100644 --- a/mwt_valu.ini +++ b/mwt_valu.ini @@ -1,17 +1,15 @@ -; Values File for MWTWIN Program (v6.45) +; Values File for MWTWIN Program (v6.46) ; ; File Automatically Created -- Select Save Values and Formulas under the Options Menu ; -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 +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 AminoAcidConvertSpaceOneLetter=1 AminoAcidConvertDashThreeLetter=1 Mole/MassWeightSource=0 @@ -39,37 +37,37 @@ Mole/MassVolumeTotalUnits=2 Mole/MassLinkConcentrations=0 Mole/MassLinkDilutionVolumeUnits=1 CapillaryFlowFileFormatVersion=2 -CapillaryFlowMode=1 +CapillaryFlowMode=0 CapillaryFlowComputationType=3 CapillaryFlowLinkFlowRate=1 CapillaryFlowLinkLinearVelocity=1 CapillaryFlowShowPeakBroadeningSave=0 CapillaryFlowWeightSource=0 CapillaryFlowCustomMass=100 -CapillaryFlowOpenText0=5 -CapillaryFlowPackedText0=350 -CapillaryFlowOpenText1=600 -CapillaryFlowPackedText1=75 -CapillaryFlowOpenText2=0.5 +CapillaryFlowOpenText0=50 +CapillaryFlowPackedText0=3000 +CapillaryFlowOpenText1=50 +CapillaryFlowPackedText1=50 +CapillaryFlowOpenText2=30 CapillaryFlowPackedText2=75 CapillaryFlowOpenText3=0.0089 CapillaryFlowPackedText3=0.0089 CapillaryFlowOpenText4=5 CapillaryFlowPackedText4=5 -CapillaryFlowOpenText5=97368.843749 -CapillaryFlowPackedText5=23.661614 -CapillaryFlowOpenText6=1.189634 -CapillaryFlowPackedText6=3360.783522 +CapillaryFlowOpenText5=100 +CapillaryFlowPackedText5=100 +CapillaryFlowOpenText6=1 +CapillaryFlowPackedText6=1 CapillaryFlowOpenText7=0.4 CapillaryFlowPackedText7=0.4 CapillaryFlowOpenText8=1 CapillaryFlowPackedText8=1 -CapillaryFlowOpenText9=97368.843749 -CapillaryFlowPackedText9=23.661614 +CapillaryFlowOpenText9=100 +CapillaryFlowPackedText9=100 CapillaryFlowOpenText10=30 CapillaryFlowPackedText10=30 -CapillaryFlowOpenText11=1281.0658 -CapillaryFlowPackedText11=0.0223 +CapillaryFlowOpenText11=1 +CapillaryFlowPackedText11=1 CapillaryFlowOpenText12=0.000005 CapillaryFlowPackedText12=0.000005 CapillaryFlowOpenText13=5 @@ -82,15 +80,15 @@ CapillaryFlowOpenText16=0 CapillaryFlowPackedText16=0 CapillaryFlowOpenCombo0=0 CapillaryFlowPackedCombo0=0 -CapillaryFlowOpenCombo1=4 +CapillaryFlowOpenCombo1=1 CapillaryFlowPackedCombo1=1 -CapillaryFlowOpenCombo2=4 +CapillaryFlowOpenCombo2=3 CapillaryFlowPackedCombo2=3 CapillaryFlowOpenCombo3=0 CapillaryFlowPackedCombo3=0 CapillaryFlowOpenCombo4=3 CapillaryFlowPackedCombo4=3 -CapillaryFlowOpenCombo5=0 +CapillaryFlowOpenCombo5=2 CapillaryFlowPackedCombo5=2 CapillaryFlowOpenCombo6=4 CapillaryFlowPackedCombo6=4 @@ -100,7 +98,7 @@ CapillaryFlowOpenCombo8=2 CapillaryFlowPackedCombo8=2 CapillaryFlowOpenCombo9=2 CapillaryFlowPackedCombo9=2 -CapillaryFlowOpenCombo10=0 +CapillaryFlowOpenCombo10=2 CapillaryFlowPackedCombo10=2 CapillaryFlowOpenCombo11=2 CapillaryFlowPackedCombo11=2 @@ -132,67 +130,67 @@ IonComparisonPlotColor=255 IonComparisonPlotType=0 IonComparisonPlotNormalize=1 FinderAction=0 -FinderMWT=42.0106 +FinderMWT=200 FinderPercentMaxWeight=400 -FinderPPM=1 +FinderPPM=0 FinderShowDeltaMass=1 -FinderWtTolerance=10 +FinderWtTolerance=0.05 FinderPercentTolerance=1 -FinderMaxHits=50 +FinderMaxHits=100 FinderSortResults=1 FinderSmartH=1 FinderFindCharge=0 FinderFindMtoZ=0 FinderLimitChargeRange=0 -FinderChargeRangeMin=-2 -FinderChargeRangeMax=2 +FinderChargeRangeMin=-4 +FinderChargeRangeMax=4 FinderFindTargetMtoZ=0 FinderHighlightText=0 FinderAutoBoundsSet=1 FinderSortMode=0 FinderMin0=0 -FinderMax0=5 +FinderMax0=10 FinderCheckElements0=1 FinderPercentValue0=Percent FinderMin1=0 -FinderMax1=22 +FinderMax1=10 FinderCheckElements1=1 FinderPercentValue1=Percent FinderMin2=0 -FinderMax2=4 +FinderMax2=10 FinderCheckElements2=1 FinderPercentValue2=Percent FinderMin3=0 -FinderMax3=4 +FinderMax3=10 FinderCheckElements3=1 FinderPercentValue3=Percent FinderMin4=0 -FinderMax4=20 +FinderMax4=10 FinderCheckElements4=0 FinderPercentValue4=Percent FinderCustomWeight1=# or Element or Abbrev. FinderMin5=0 -FinderMax5=20 +FinderMax5=10 FinderCheckElements5=0 FinderPercentValue5=Percent FinderCustomWeight2=# or Element or Abbrev. FinderMin6=0 -FinderMax6=20 +FinderMax6=10 FinderCheckElements6=0 FinderPercentValue6=Percent FinderCustomWeight3=# or Element or Abbrev. FinderMin7=0 -FinderMax7=20 +FinderMax7=10 FinderCheckElements7=0 FinderPercentValue7=Percent FinderCustomWeight4=# or Element or Abbrev. FinderMin8=0 -FinderMax8=20 +FinderMax8=10 FinderCheckElements8=0 FinderPercentValue8=Percent FinderCustomWeight5=# or Element or Abbrev. FinderMin9=0 -FinderMax9=20 +FinderMax9=10 FinderCheckElements9=0 FinderPercentValue9=Percent FinderCustomWeight6=# or Element or Abbrev. @@ -207,27 +205,29 @@ 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=0 -FragModelSequence=ASGSR +FragModelNotationMode=1 +FragModelSequence=Arg-His-Pro-Glu-Tyr-Ala-Val FragModelNTerminus=0 FragModelCTerminus=0 FragModelIonType0=0 FragModelIonType1=1 FragModelIonType2=1 +FragModelIonType3=0 +FragModelIonType4=0 FragModelIonsToModify0=0 FragModelIonsToModify1=1 FragModelIonsToModify2=1 FragModelWaterLoss=1 FragModelAmmoniaLoss=0 FragModelPhosphateLoss=0 -FragModelDoubleCharge=1 +FragModelDoubleCharge=0 FragModelDoubleChargeThreshold=8 FragModelTripleCharge=0 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SeriesPointStyle=0 -SeriesPointColor=16711680 +SeriesPointColor=255 AnnotationFontName=Arial AnnotationFontSize=10 AnnotationFontColor=0 @@ -1463,11 +383,11 @@ AnnotationFontColor=0 SeriesPlotMode=1 SeriesLineStyle=0 SeriesLineWidth=1 -SeriesLineColor=32768 -SeriesLineToBaseColor=32768 -SeriesBarFillColor=32768 +SeriesLineColor=40960 +SeriesLineToBaseColor=40960 +SeriesBarFillColor=40960 SeriesPointStyle=0 -SeriesPointColor=32768 +SeriesPointColor=40960 AnnotationFontName=Arial AnnotationFontSize=10 AnnotationFontColor=0 @@ -1502,7 +422,7 @@ PrecisionY=1 CursorVisible=True CursorSnapToData=False CursorColor=0 -CursorPositionX=100 +CursorPositionX=0 CursorPositionY=0 AutoLabelPeaksDisplayXPosition=True AutoLabelPeaksDisplayYPosition=False diff --git a/mwtwin.exe b/mwtwin.exe index 2b55e5b..8061a39 100644 Binary files a/mwtwin.exe and b/mwtwin.exe differ diff --git a/mwtwin.ini b/mwtwin.ini index efb1a1e..960ab4f 100644 --- a/mwtwin.ini +++ b/mwtwin.ini @@ -1,4 +1,4 @@ -; Options File 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