chemdata:interpreter

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chemdata:interpreter [2014/02/14 16:46]
admin Move downloads to the end
chemdata:interpreter [2019/02/26 11:39] (current)
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-==== Mass Spectrum Interpreter ​Version 2 ====+===== Mass Spectrum Interpreter ​Ver. 3.4 =====
  
-This is a utility developed and used in the NIST Mass Spectrometry Data Center to assist in the evaluation of mass spectra. The Interpreter finds possible structural origins of peaks in a mass spectrum and provides formula and isotopic processing utilities. It operates in conjunction with the MS Search Program. Version 2 replaces all earlier versions and was described in a poster in the meeting of the International Mass Spectrometry Society, Edinburgh, UK, 2003, **"An Automated Method for Verifying Structure-Spectral Consistency Based on Ion Thermochemistry"​**. No documentation is available.+==== Introduction ====
  
-To use, unzip files in the package onto the directory containing the NIST Search Program executable ​(nistms.exe). A right click on a spectrum in the NIST MS Search ​program ​followed by a '​Send ​to MS Interpreter'​ will start Mass Spectrum Interpreter.+<color red>​Major New Release – February 2019 (v3.4).</​color>​ Major enhancement of mechanisms and their rates for all fragmentation types (EI, Tandem positive and negative mode), with new display features, isotope calculator and updated ​on-line help. This program ​connects mass spectral peaks to their probable chemical structure origin and can be quickly invoked from the NISTMS program with the F9 key.
  
-  * [[http://​chemdata.nist.gov/​mass-spc/​interpreter/​docs/​imsc03_poster.zip|Download Archive with Microsoft Powerpoint presentation]] 
  
-  * [[http://chemdata.nist.gov/mass-spc/interpreter/downloads/mspcalc2.zip|Download Mass Spectrum Interpreter ​Version 2 ]]+Version 3.4 replaces all earlier versions under 32-bit and 64-bit Windows. 
 + 
 +MS Interpreter was described in a poster in the meeting of the 
 +International Mass Spectrometry Society, Edinburgh, UK, 2003, 
 +"An Automated Method for Verifying Structure-Spectral Consistency 
 +Based on Ion Thermochemistry"​ 
 + 
 +A presentation (PDF) from ASMS 2018 is also available for {{:chemdata:​nist17:​asms_2018_nist_msinterpreter.pdf|download}} 
 + 
 +No documentation is available except built-in help system. 
 +Select Help/What's New from MS Interpreter menu to get a list 
 +of newly added features, or open file MSPCALC.chm  
 + 
 +==== Installation ==== 
 + 
 +=== How to replace an earlier version of the MS Interpreter === 
 +The following instructions assume that you have a earlier version 
 +of MS Interpreter installed on your PC. 
 + 
 +  - Make sure the MS Search and MS Interpreter are not running. Open Task Manager and look for mspcalc.exe under Processes. If you find “Mspcalc.exe” or “Mspcalc.exe *32”, right-click it and select “End Process” or, if this does not work, select “End Process Tree”. 
 +  - Extract file MSINTUNR.BAT from this package to the directory where the MS Interpreter executable (MSPCALC.EXE) is located.  
 +  - Run MSINTUNR.BAT as Administrator. This will unregister the old MS Interpreter;​ this process lasts 1-3 sec.; no new application window will be open. 
 +  - Find current Mspcalc.exe on your computer. 
 +  - Create there a new folder ​//OldVer// for backup. 
 +  - Move old files (qual.dll, mspcalc.ini,​ mspcalc.exe,​ mspcalc.chm,​ frag32.dll, ms_interpreter_isotope_table_default.itbl) to //OldVer// folder. 
 +  ​Unzip new files in the folder. 
 +  - Run MSINTREG.BAT as Administrator. This will register the new MS Interpreter;​ this process lasts 1-3 sec.; no new application window will be open. Or you can run newly extracted file MSPCALC.EXE as Administrator and select from its menu Options/OLE Registration/RegServer. 
 + 
 +=== How to install MS Interpreter ver. 3.4 === 
 + 
 +The following instructions assume that you do not have a earlier version 
 +of MS Interpreter installed on your PC. 
 + 
 +  - Extract files from this package to a directory on your computer. 
 +  - Run MSINTREG.BAT as Administrator. This will register the new MS Interpreter. This process lasts 1-3 sec., no new application window will be open. Or you can run newly extracted file MSPCALC.EXE as Administrator;​ select from its menu Options/OLE Registration/RegServer. 
 +  - Optionally create a shortcut to MSPACALC.EXE and name it "MS Interpreter"​. 
 + 
 +=== How to verify that MS Interpreter is properly installed === 
 + 
 +  - Run NIST MS Search (your current version). 
 +  - Open a mass spectrum in any of the MS Search windows 
 +  - Right-click the window and select "Send To", "MS Interpreter" ​   from the floating menu. 
 + 
 +The MS Interpreter window should pop up and display the selected 
 +spectrum and (if present) the chemical structure. The Help/​About 
 +box should display "MS Interpreter Version 3.4" or later. 
 + 
 +Link to download MS Interpreter is below. There is "Read Me" file inside the archive with installation instruction. 
 + 
 +<WRAP center 70%> 
 +|  {{:​chemdata:​nist17:​mspcalc2019.zip|Download Mass Spectrum Interpreter ​Ver.3.4}} ​ |   
 +</​WRAP>​ 
  
  
chemdata/interpreter.txt · Last modified: 2019/02/26 11:39 (external edit)