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 version 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”
The presentation from ASMS 2017 is also available for download (see CHEMDATA.NIST.GOV web-site).

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.	Find current Mspcalc.exe on your computer.
5.	Create there a new folder oldver for backup reason.
6.	Move old files to oldver qual.dll,mspcalc.ini,mspcalc.exe,mspcalc.chm,frag32.dll,ms_interpreter_isotope_table_default.itbl.
7.	Unzip new files in the folder.
8.	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 8: 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 (your current version).
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 3.1" or later.

Contents of the package
MSPCALC.EXE	- MS Interpreter executables
Frag32.dll	
Qual.dll	
MSPCALC.chm		- MS Interpreter help files
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
Sample spectrum *.msp and structure *.stb for High and Low Resolution modes:
HR_36-Dimethoxyflavone.MSP
HR_36-Dimethoxyflavone.STB
LR_5-Hydroxy-6-methoxy-8-(4-amino-1-methylbutyl)aminoquinolinetrihydrobromide.MSP
LR_5-Hydroxy-6-methoxy-8-(4-amino-1-methylbutyl)aminoquinolinetrihydrobromide.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
