U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Search Publications by: Yamil Simon (Fed)

Search Title, Abstract, Conference, Citation, Keyword or Author
Displaying 26 - 50 of 50

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

Pairwise Alignment of Chromatograms using a Fisher-Rao Metric

September 2, 2014
Author(s)
William E. Wallace, Anuj Srivastava, Kelly H. Telu, Yamil Simon
A new approach to aligning chromatograms is introduced and applied to examples of metabolite identification by liquid chromatography mass spectrometry (LC MS). A square root representation of the chromatogram’s derivative coupled with a Fisher Rao

Metabolite Profiling of a NIST Standard Reference Material for Human Plasma (SRM 1950) – GC/MS, LC/MS, NMR and Clinical Laboratory Analyses, Libraries and Web-based resources

October 22, 2013
Author(s)
Yamil Simon, Mark S. Lowenthal, Lisa E. Kilpatrick, Maureen L. Sampson, Kelly H. Telu, Paul A. Rudnick, William G. Mallard, Daniel W. Bearden, Tracey B. Schock, Dmitrii V. Tchekhovskoi, Niksa Blonder, Xinjian Yan, Yuxue Liang, Yufang Zheng, William E. Wallace, Pedatsur Neta, Karen W. Phinney, Alan T. Remaley, Stephen E. Stein
Recent progress in metabolomics and the development of increasingly sensitive analytical techniques have renewed interest in global profiling, i.e., semi-quantitative monitoring of all chemical constituents of biological fluids. In this work, we have

Formation of y+10 and y+11 Ions in the Collision-Induced Dissociation of Peptide Ions

December 8, 2011
Author(s)
Lisa E. Kilpatrick, Pedatsur Neta, Xiaoyu Yang, Yamil Simon, Yuxue Liang, Stephen E. Stein
Tandem mass spectra of peptide ions, acquired in shotgun proteomic studies of selected proteins, tissues, and organisms, commonly include prominent peaks that cannot be assigned to the known fragmentation product ions (y, b, a, neutral losses). In many

Electrospray Tandem Quadrupole Fragmentation of Quinolone Drugs and Related Ions. On the Reversibility of Water Loss from Protonated Molecules

November 30, 2010
Author(s)
Pedatsur Neta, Bhaskar Godugu, Yuxue Liang, Yamil Simon, Xiaoyu Yang, Stephen E. Stein
Selected reaction monitoring (SRM) of quinolone drugs showed1 different sensitivities in aqueous solution vs. biological extract. The authors suggested formation of two singly protonated ions with different behavior, one undergoing loss of H 2O and the

Effect of N-Terminal Glutamic Acid and Glutamine on Fragmentation of Peptide Ions

March 27, 2010
Author(s)
Bhaskar Godugu, Pedatsur Neta, Yamil Simon, Stephen Stein
A prominent dissociation path for electrospray generated tryptic peptide ions is the dissociation of the peptide bond linking the second and third residues from the amino-terminus. The formation of the resulting b 2 and y n-2 fragments has been

Escherynes: Belt-Shaped Carbon Allotropes

January 1, 2001
Author(s)
Ernesto Estrada, Yamil Simon
The discoveries of fullerenes, carbon nanotubes and graphene have increased dramatically the research interests on all-carbon materials. Carbon-based materials have found applications in nanotechnology, material sciences, electronics, optic and