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:
-Six Free Courses: Unknown Identification by EI GC-MS and LC-MS/MS(opens in new tab)
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(opens in new tab)
detailed_instructions(opens in new tab)
Also specific information for commercial mass spec data systems are listed below:
Shimadzu GCMSsolution Software
The advanced options of the NIST search and AMDIS deconvolution software are available to users via an add-in to the GCMSsolution software. This is very well documented in their Shimadzu AMDIS Deconvolution "Quick Operation Guide" (Appendix 3, pp 48-51) available upon request from Shimadzu.
See some screenshots from the Guide in the following link
Link to Screehshots from Shimadzu manual (opens in new tab)
This enables options in the NIST software such as:
- Powerful deconvolution of complex GC/MS chromatograms
- Searching up to 127 libraries in a combined search
- e.g. , the combined library of NIST and Wiley (>1.1 million total spectra) can be searched in ~ 2 seconds
- Assignment and use of extensive GC retention indices
- Searching libraries for model compounds by similar and exact structure
- Using MS Interpreter to explain EI fragmentation patterns for both user and commercial library spectra
- Advanced hybrid EI search which greatly extends the standard EI search for unknown characterization
I still think their users would appreciate an approach of sending directly to NIST search as I have proposed.
Proposed Direct Send to NIST Search(opens in new tab)
There are two other approaches: 1) Convert a Shimadzu GC-MS data(i.e. .qgd) to .mzData(opens in new tab) 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(opens in new tab)
JEOL/Mass Mountaineer:
JEOL_Mass_Mountaineer(opens in new tab)
Agilent ChemStation:
NIST Manual(opens in new tab) (Appendix 2, p 72-74)
Iowa State Users' Guide(opens in new tab)
Agilent MassHunter:
NIST_agilent_masshunter_Qualitative_Analysis(opens in new tab)
Agilent OpenLab:
Agilent OpenLab for NIST Library Searches(opens in new tab)
Agilent LC-MSD software:
NIST_agilent_msd_chemstation(opens in new tab)
OpenChrom by Lablicate:
Open Chrom link(opens in new tab)
Thermo Chromeleon:
Thermo_Brochure(opens in new tab) (bottom of page 3 NIST external search)
Thermo Xcalibur (Nominal Mass):
NIST_thermo_xcalibur
NIST_User Manual(opens in new tab) (Appendix 4, pg. 78)
Thermo FreeStyle:
Thermo Orbitrap Freestyle for NIST MSMS Library Searches(opens in new tab)
NIST_Thermo_FreeStyle_GCMS(opens in new tab)
Thermo Trace Finder (Accurate Mass, Deconvolution):
Thermo_TraceFinder(opens in new tab)
Waters MassLynx:
NIST_waters_masslynx(opens in new tab)
I occasionally had problems getting MassLynx to work, see attached fix:
NIST_waters_masslynx_possible_problem(opens in new tab)
ACD Software:
NIST_acd(opens in new tab)
Wsearch: This program exports spectra to NIST search and supports many different file formats.
Link_to_wsearch_program(opens in new tab)