I was invited to speak at the ACS 2021 Symposium on "Compound Identification with GCMS and LCMS." I shared the work on our approach share at Eastman Chemical Company which has been continually improved other my last 40 years with the company. It is heavily based on the NIST search of both LCMS and GCMS libraries. We purchase as many commercial libraries as available, but also commit a lot of time and resources in creating our own proprietary libraries.
Identification of Unknowns by GC-MS and LC-MS Using NIST Search with Commercial and User Libraries in Industrial Applications
Copy of ACS Talk in PDF
Link to ACS YouTube Video
ASMS 2020 Reboot Workshop:
We had also shared our work previously at a ASMS 2020 Reboot Workshop #19. The title was the "Importance of Mass Spectral Search to Chemical
Manufacturers."
ACS 2021 Symposium: Compound Identification with LC/MS and GC/MS: Experimental Method, Data Analysis and Applications
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.
Eastman Abstract for Symposium
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 search expands the scope of all EI and tandem libraries. These new improvements and free training resources, including videos and associated handouts, will be described. EI/tandem libraries utilized include NIST, Wiley, MoNA, and user-created ones.