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Stephen E. Stein (Fed)

Dr. Stein has led the development of the NIST/EPA/NIH Mass Spectral Library for the past 20 years. This has involved the acquisition of reference quality EI mass spectra and related information, quality control and the development of algorithms and applications. This Library and associated algorithms are used for unknown compound identification by GC/MS. Search and analysis algorithms for the Library continue to be under development, including AMDIS (Automated Deconvolution and Identification System). His group is also developing a comprehensive GC retention index library for use with the Library. Over the past five years his group has been building MS/MS libraries for small molecules and peptides along with data analysis methods for LC/MS quality control. A new focus has been the examination of reproducibility between tandem MS platforms and the development standard mixtures for performance analysis. He also has long been involved in the development of the NIST Chemistry Webbook (, especially sections dealing with spectroscopy and thermochemistry. Another interest is in the representation of chemical structures, leading to the recent development of the International Chemical Identifier, InChI, in cooperation with IUPAC. His work has also resulted in nearly 100 peer-reviewed publications.

Dr. Stein has regularly attended ASMS meetings since 1988 and presented a number of talks and posters. He was an organizer of the NIH/NIST Peptide Fragmentation Workshop at NIST in 2004, a recent member of the ABRF Standards Proteomics Research Group, a member of the IUPAC Committee on Printed and Electronic media and project leader of two IUPAC programs on chemical data representation. He has participated in various advisory committees to NIH and regularly reviews NSF and NIH proposals and is a frequent reviewer for various scientific journals. He is working closely with the NCI in their interlaboratory Clinical Proteomics Technology Assessment Program (CPTAC).

Selected Publications


Comparison of N-glycopeptide to released N-glycan abundances and the influence of glycopeptide mass and charge state on N-linked glycosylation of IgG antibodies

Concepcion Remoroza, Meghan Burke Harris, Tytus Mak, Sergey Sheetlin, Yuri Mirokhin, Zachary Goecker, Brian T. Cooper, Mark Lowenthal, Xiaoyu (Sara) Yang, Guanghui Wang, Dmitrii V. Tchekhovskoi, Stephen E. Stein
We report the comparison of mass-spectral-based abundances of tryptic glycopeptides to fluorescence abundances of released labeled glycans and the effects of
Created October 9, 2019, Updated December 8, 2022