CCCCCCCCCCCC CCCCCCCCCCCC CCCC CCCC ooooooo CCCC oo oo nnn CCCC oo oo n n t r i b u t e d Library for the Agilent ChemStation CCCC oo oo n n CCCC ooooooo CCCC CCCCCCCCCCCC CCCCCCCCCCCC Agilent ChemStation Revision A.07.01 or higher Date 01-Nov-99 LC/MS Macro Contribution #4 Contribution 'Most Abundant Mass Annotation' Revision History ---------------- 1. A.01 Original Version for ChemStation A.05 26-Mar-97 2. A.02 Revised Version for ChemStation A.06.01 24-Nov-98 Mass Annotation Dialog Annotation for UV, EIC and BPC plots Multi-Ion Annotations Annotation Vertical Offsets 3. A.03 Revised version to fix problem with annotation when less than 3 ions were found in an ESI mass spectrum. 4. A.04 Revised Version for ChemStation A.07.01 01-Nov-99 Change Annotation Topic to Avoid Conflict with ChemStation FIA Annotation Routines Contribution Purpose -------------------- This is a macro to annotate the peaks in a UV, TIC, EIC and/or BPC plot with the value of the most abundant mass in the MS spectra corresponding to each peak. NOTE: This macro does not work with SIM data, only scan data. NOTE: This macro uses annotation topic 30 for the new peak annotation. If this conflicts with another user developed macro, change this value in line 479 to another value between 26 and 32 (value 25 is used by ChemStation FIA annoation routines. The macro adds a menu item (UCL, Mass Annotation...) to the program's Data Analysis menu. Contribution Structure ---------------------- One macro file: ANNMASS.MAC One help file: ANNMASS.HLP This file: README.TXT Prerequisites ------------- - MS Windows NT 4.0 as required by the revision of the ChemStation in use - The ChemStation software, Rev A.06.01 or higher Installation ------------ - Copy macro files ANNMASS.MAC and ANNMASS.HLP to the ChemStation's executable directory, 'C:\chem32\CORE' by default. Uninstalling The Macro ------------------------------------------------------------ In the Command Line type: UninstallAnnMass This will delete the table used to store the Mass Annotation dialog values from the _Config register. Exit Chemstation and remove any reference to ANNMASS.MAC from the USER.MAC file. Use --- Load and start the macro with: macro ANNMASS.MAC, go The macro will add a menu item (UCL, Mass Annotation...) to the menu of the 'Data Analysis' view. Use this menu item to set the annotation parameters through the mass annotation dialog. The settings are stored in the _Config register. Select the chromatograms to be annotated. The retention time annotation of each integrated peak will be augmented with the value of the most abundant masses found in that peak's MS spectrum. NOTE: This macro does not work with SIM data, only scan data. If mass annotation is enabled, it is automatically performed after data integration or on exiting the mass annotation dialog. Operation Overview ------------------ The Mass Annotation Dialog : Use this dialog to specify which MS chromatograms are to be annotated, and to set the style of the annotation. Annotate Group Box - Select the chromatograms to be annotated: (TIC) Total Ion Chromatogram (EIC) Extracted Ion Chromatogram (Note: All EICs will be annotated.) (BPC) Base Peak Chromatogram (UV) UV Chromatograms (Note: All UVCs will be annotated.) UV Delay - time in minutes of delay between UV and MSD detectors. Default: 0.0 minutes. Range: 0.0 to 9.999 minutes. Offset Group Box - Parameters to adjust vertical position of peak annotations to keep annotations of large peaks on screen. Median % - limit, as a percentage of the full spectra height, at which peak annotation shift changes direction. Annotations of peaks whose height are below this limit are shifted above their normal position using the % Up setting. Annotations of peaks whose height are above this limit are shifted below their normal position using the % Down setting. Default: 60%. Range: 0 - 100%. % Up - Default: 0%. Range: 0 - 100%. % Down - Default: 60%. Range: 0 - 100%. Style Group Box - Set the appearance and position of the annotations. Extra @ ??? Degrees - the mass annotation is offset from the retention time by the specified number of degrees. Range: 0 to 360. Default: 315 degrees. Append To Ret Time - the mass annotation is appended to the existing retention time. This is the default selection. Replace Ret Time - the mass annotation replaces the existing retention time. Number of Ions - the annotation lists the n the most abundant ions from the MS spectra. Default: 1. Range: 1 - 3. Text Color - determines the annotation color. Default: red. Range red, blue, green, black. System File Modification For Automatic Macro Loading: ------------------------------------------------------------ Append (cut/paste) the following lines to the end of the USER.MAC file. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Loads ANNMASS.MAC - Highest Mass Annotation ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! MACRO "ANNMASS.MAC" !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!