Identification of Unknowns by GC-MS and LC-MS Using NIST Search with Commercial and User Libraries

Th, 6.5.2021
| Original article from: Mass Spec Interpretation Services/James Little
New improvements and free GCMS training resources, including videos and associated handouts, will be described. EI/tandem libraries utilized include NIST, Wiley, MoNA, and user-created ones.
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ACS Spring 2021: Identification of Unknowns by GC-MS and LC-MS Using NIST Search with Commercial and User Libraries

Liquid chromatography and gas chromatography coupled with mass spectrometry (LC/MS, GC/MS) are two major analytical techniques for identifying compounds in complex mixtures. This symposium provides a forum for experts from industry, academia and government agencies to share their novel experimental methods, creative data analysis techniques including mass spectral library searching and software development, and the applications of these techniques, with special emphasis on the use of LC/MS/MS in metabolomics, proteomics, lipidomics, forensics, pharmaceutical and environmental studies.

Abstract

For the last 20 years, Eastman has routinely employed the NIST search for the identification of unknowns. Initially, we primarily utilized EI searches, but in recent years, the increase in the availability and quality of tandem libraries plus associated software has greatly enhanced LC-MS library search results. More than 50 instruments and associated users are networked at Eastman world-wide. Our corporate library of >55K entries in NIST format is automatically updated and distributed nightly.

The 2020 edition of the NIST library utilized with the NIST MS 2.4 search software offers many major enhancements. NIST for the last six years has had an ambitious program to acquire and analyze targeted chemicals (>50,000). In addition, the novel hybrid GCMS EI and MSMS search and LC/MS/MS Hybrid Search expands the scope of all EI and tandem libraries.

PDF Presentation for download.

Detailed lectures from the series using the new version of NIST in GCMS and LCMSMS:

James Little/Mass Spec Interpretation Services
 

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