chemdata:interpreter

Mass Spectrum Interpreter Ver. 3

Introduction

This is a utility developed and used in the NIST Mass Spectrometry Data Center to assist in the evaluation of mass spectra. It finds possible structural origins of peaks in a mass spectrum and provides formula and isotopic processing utilities. It can operate in conjunction with the NIST MS Search Program or standalone.

Version 3.1 replaces all earlier versions 2.0 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 Microsoft PowerPoint presentation is available here.

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.

  1. 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”.
  2. Extract file MSINTUNR.BAT from this package to the directory where the MS Interpreter executable (MSPCALC.EXE) is located.
  3. 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.
  4. Copy files from this package over the earlier version of MS Interpreter files. Old files MSPCAL32.dll, MSPCALC.HLP, MSPCALC.TLB, FRAG16A.DLL, Frag32.dll and Qual.dll may be safely deleted.
  5. 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.

An alternative to Step 5: Run newly extracted file MSPCALC.EXE as Administrator; select from its menu Options/OLE Registration/RegServer

How to install MS Interpreter ver. 3.1

The following instructions assume that you do not have a earlier version of MS Interpreter installed on your PC.

  1. Extract files from this package to a directory on your computer.
  2. 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.
  3. Optionally create a shortcut to MSPACALC.EXE and name it “MS Interpreter”.

An alternative to Step 2: Run newly extracted file MSPCALC.EXE as Administrator; select from its menu Options/OLE Registration/RegServer

How to verify that MS Interpreter is properly installed

  1. Run NIST MS Search v2.0
  2. Open a mass spectrum in any of the MS Search windows
  3. 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 2.0 build 5/12/2011”

Contents of the package

MSPCALC.EXE - MS Interpreter executables
Frag32.dll
Qual.dll
MSPCALC.chm - MS Interpreter help files
MZTables.chm
MSPCALC.INI - MS Interpreter initialization file
MSINTREG.BAT - Run (as administrator) this to register the MS Interpreter
MSINTUNR.BAT - Run (as administrator) this to unregister the MS Interpreter
COCAINE.MSP - Sample spectrum and structure
COCAINE.STB
MS_Interpreter_isotope_table_default.itbl - Default isotope table
MS_Interpreter_isotope_table_test_01.itbl - Custom isotope table
readme_MSInt.txt - The README file with more instructions

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chemdata/interpreter.txt · Last modified: 2017/06/15 14:38 (external edit)

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