NIST has greatly facilitated the utilization of the NIST Version 2 library search software package with a wide variety of other vendors’ data processing and structural drawing packages as shown at the bottom of the post.
The NIST software includes a data processing program, AMDIS:
Handouts and YouTubes on Using AMDIS
We use AMDIS, but also use the NIST search with a variety of other data processing programs. I have included some links with instructions to setting up several of these programs below.
David Sparkman indicated that sometimes problems are noted in transferring spectra from a manufacturer’s data processing to the NIST search for processing. This can often be fixed by deleting the AUTOIMP.MSD file found in the same directory as the installed NIST search software. The file will then be created correctly when starting the transfer of the spectrum from the manufacturer’s program to the NIST search.
Interfacing to Manufacturers’ Data Processing and Drawing Programs:
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 is also listed below:
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
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
OpenChrom
OpenChrom
Wsearch: This program exports spectra to NIST search and supports many different file formats.
Link_to_wsearch_program
Shimadzu GCMSsolution Software
Shimadzu does not export directly, but by exporting as netCDF file which is then processed using AMDIS and sent to NIST search, see video link
Shimadzu GCMSsolution Software
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 (*.*).
Various Structural Drawing Packages:
NIST_various_structure_programs
Using NIST as Corporate Database/Archive:
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