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Search Publications by: Yamil Simon (Fed)

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Displaying 1 - 25 of 50

Metabolomics Test Materials for Quality Control: A Study of a Urine Materials Suite

November 7, 2019
Author(s)
Dan Bearden, David A. Sheen, Yamil Simon, Bruce A. Benner Jr., Werickson Fortunato de Carvalho Rocha, Niksa Blonder, Katrice A. Lippa, Richard Beger, Laura Schnackenberg, Jinchun Sun, Khyati Mehta, Amrita Cheema, Haiwei Gu, Ramesh Marupaka, Nagana Gowda, Daniel Raftery
There is a lack of experimental reference materials and standards for metabolomics measurements, such as urine, plasma, and other human fluid samples. Reasons include difficulties with supply, distribution, and dissemination of information about the

Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids. Building a Spectral Library of Recurrent Spectra for Urine Analysis.

August 19, 2019
Author(s)
Yamil Simon, Ramesh Marupaka, Xinjian Yan, Yuxue Liang, Kelly H. Telu, Yuri A. Mirokhin, Stephen E. Stein
A large fraction of ions observed in electrospray liquid chromatography-mass spectrometry (LC-MS) experiments of biological samples remain unidentified. One the main reasons for this is that spectral libraries of pure compounds fail to account for the

Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis

August 18, 2019
Author(s)
Yamil Simon, Ramesh Marupaka, Xinjian Yan, Yuxue Liang, Kelly H. Telu, Yuri Mirokhin, Stephen E. Stein
A large fraction of ions observed in electrospray liquid chromatography–mass spectrometry (LC–ESI-MS) experiments of biological samples remain unidentified. One of the main reasons for this is that spectral libraries of pure compounds fail to account for

Cross-Ring Fragmentation Patterns in the Tandem Mass Spectra of Underivatized Sialylated Oligosaccharides and Their Special Suitability for Spectrum Library Searching

December 18, 2018
Author(s)
M. L. De Leoz, Yamil Simon, Robert J. Woods, Stephen E. Stein
Reference spectral library searching, while widely used to identify compounds in other areas of mass spectrometry, is not commonly used in glycomics. Building on a study by Cotter and coworkers on analysis of sialylated oligosaccharides using atmospheric

Retention projection enables accurate calculation of liquid chromatographic retention times across labs and methods

September 3, 2015
Author(s)
Yamil Simon, Daniel Abate-Pella, Dana M. Freund, Yan Ma, Adrian Hegeman, Yan Ma, Tobias Kind, O Fiehn, Birgit Beck, Emma L. Schymanski, Corey D. Broeckling, David V. Huhman, Lloyd W. Summer, Oleg V. Krokhin, Dwight R. Stoll
Identification of small molecules by liquid chromatography-mass spectrometry (LC-MS) could be greatly improved if the chromatographic retention information could be used along with mass spectral information to narrow down the lists of potential identities