Posted by: tvasailor | August 28, 2011

Using NIST Search Program with Vendors’ Programs

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NIST has greatly facilitated the utilization of the NIST Version 2 library search software package with a wide variety of  other vendors’ data processing packages as shown below. 

I have developed FREE classes to show the identification of unknowns with NIST search by EI and MS/MS (tandem) spectra:

Free Classes NIST Search

Manufacturers’ Instructions for Interfacing:

As I mentioned above, the program can be easily interfaced to an instrument manufacturer’s data system.  I have included below a simple descripition that I wrote and a more detailed one from David Sparkman, a NIST contractor.

simple_instructions
detailed_instructions

Also specific information for commercial mass spec data systems are listed below:

JEOL/Mass Mountaineer

JEOL_Mass_Mountaineer

Agilent ChemStation:
NIST Manual (Appendix 2, p 72-74)
Iowa State Users’ Guide

Agilent MassHunter:
NIST_agilent_masshunter_Qualitative_Analysis

Thermo Xcalibur (Nominal Mass):
NIST_thermo_xcalibur
NIST_User Manual (Appendix 4, pg. 78)

Thermo FreeStyle (Accurate Mass, D. Sparkman):
NIST_Thermo_FreeStyle Brief
NIST_Thermo_FreeStyle_Detailed

Thermo Trace Finder (Accurate Mass, Deconvolution)
Thermo_TraceFinder

Waters MassLynx:
NIST_waters_masslynx

I occasionally had problems getting MassLynx to work, see attached fix:
NIST_waters_masslynx_possible_problem

Agilent LC-MSD software:
NIST_agilent_msd_chemstation

ACD Software:
NIST_acd

Shimadzu GCMSsolution Software
Shimadzu does not export directly to NIST, but did recently add a “send to AMDIS” button at a high level in their data processing software.  I still think their users would appreciate an approach of sending directly to NIST search as I have proposed.
Send to AMDIS Button Link

There are two other approaches:  1)  Convert a Shimadzu GC-MS data(i.e. .qgd) to .mzData and import the .mzData file to NIST MS Search without going through AMDIS  2)  Import mzData  into AMDIS, switching file type to “All Files (*.*).
See Shimadzu Video

OpenChrom
OpenChrom

Wsearch: This program exports spectra to NIST search and supports many different file formats.
Link_to_wsearch_program

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