From d0ac2fa5ee7ddbe61bd15abda4b8c90ba6626fa0 Mon Sep 17 00:00:00 2001 From: Matthew Monroe Date: Fri, 16 Oct 2009 20:07:07 +0000 Subject: [PATCH] Revision 6.46 - October 16, 2009 - Added support for c and z ions on Peptide Sequence Fragmentation Modelling window --- BatchComputePeptideMass.txt | 27 + BatchComputePeptideMass.txt.out | 9084 +---------------- FileIOFunctions.bas | 4 + MWTWIN.BAS | 8 +- MWT_VALU.bak | 1506 +-- MsiSetup/Edit MwtWin_Installer.bat | 2 +- MsiSetup/MwtWinMsiSetup.cache | Bin 24576 -> 25088 bytes MsiSetup/MwtWinMsiSetup.wip | Bin 2080768 -> 2277376 bytes .../MwtWinDll_MergeModule.cache | Bin 25088 -> 25088 bytes Mwtwin.vbp | 18 +- Mwtwin.vbw | 14 +- RevisionHistory.txt | 3 + frmFragmentationModelling.frm | 79 +- frmFragmentationModelling.frx | Bin 2276 -> 2288 bytes frmIonMatchingOptions.frm | 76 +- images/SourceDocs/IonFragmentation.ppt | Bin 51200 -> 53760 bytes mwt_elem.dat | 2 +- mwt_valu.ini | 1436 +-- mwtwin.exe | Bin 1531904 -> 1536000 bytes mwtwin.ini | 4 +- 20 files changed, 636 insertions(+), 11627 deletions(-) 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 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-4327.2177174 -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 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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 e54721b3327b6b03ac353c4919d4a257619591f2..291688585ee52d493e85ccd6eaf9f71de065d9bd 100644 GIT binary patch delta 46 ncmaDN_(5>PDGoJO24)6E1_NXS5prZ?aAIVLWMpt=WQYO)!3_o? delta 34 gcmew$_(X8SDGn)S24)6E1_KC!a2y#KoERA*0e!;-5dZ)H 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 95e8b5172492bfe110f029a1b0eb8798deb4c6a3..275ac6711ec71ac5d62eed6f580b3004b66e220a 100644 GIT binary patch delta 196 zcmZpez}&Eed4hpLG6NI{FfgP6nT$aE@Bjb*Akh>c-fWn(fpHPju}LhsZ09ud<{O{f zT+GtT$N^LW29r6McCdn2>64E#?H7Ou{{No})cP05ncTpfGwDbLW5DFbL*AQ@9I;_s zl*Hu7!0?S<1E@j-h~p1Td~6rZz#zczg_#-1_f0G*$w)0%a8>Zl&nwDLBr=o$ TVFp7gLpg&2gX?DNWBVBan%GD+ delta 49 qcmZoz!rU-{d4hogBLfr&FfbSZnIQhZ|NsBPgf|-|ZD3r)bPNFQa|*ct 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 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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Documents\DataAnalysis\2008\2008May_PeptideMasses_TaoLiu\ +LastOpenSaveFolder=F:\My Documents\Projects\DataMining\MwtWin\