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1. Reaction of Arylium Ions with the Collision Gas N2 in Electrospray Ionization Mass Spectrometry
Published: 1/9/2015
Authors: Yuxue Liang, Pedatsur Neta, Yamil Simon, Stephen E Stein
Abstract: RATIONALE: Tandem mass spectra of many compounds contained peaks which could not arise from the precursor ion and were different in different instruments. Such peaks were found to be due to reaction of arylium ions with N2 in the collision cell. ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=917566

2. Unexpected Peaks in Tandem Mass Spectra due to Reaction of Product Ions with Water in Mass Spectrometer Collision Cells
Published: 12/15/2014
Authors: Pedatsur Neta, Mahnaz Farahani, Yamil Simon, Yuxue Liang, Xiaoyu Yang, Stephen E Stein
Abstract: While determining the fragmentation pathways of positive ions of drugs, pesticides, metabolites, and other compounds, using electrospray ionization mass spectrometry, we noticed that certain product ions react with water in the collision cell. Th ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=916390

3. Creation of Libraries of Recurring Mass Spectra from Large Data Sets assisted by a Dual-Column Workflow
Published: 9/18/2014
Authors: William Gary Mallard, Stephen E Stein, Halket M John, Yuri Alexander Mirokhin, Nirina Rabe Andriamaharavo
Abstract: An analytical methodology has been developed for extracting recurrent unidentified spectra (RUS) from large GC/MS data sets. Spectra were first extracted from original data files by the Automated Mass Spectral Deconvolution and Identification Sys ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=916031

4. Loss of H2 and CO from Protonated Aldehydes in Electrospray Ionization Mass Spectrometry
Published: 9/15/2014
Authors: Pedatsur Neta, Yamil Simon, Yuxue Liang, Stephen E Stein
Abstract: Electrospray ionization mass spectrometry of 3-formylchromones and 3-formylcoumarins shows that collision-induced dissociation of the protonated ions results in elimination of H¬¬2 as a major fragmentation route. This loss of H2 yields an unstabl ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=913827

5. Computer-Assisted Quality Control for Building Libraries from Electrospray Ionization Tandem Mass Spectra
Published: 6/4/2014
Authors: Xiaoyu Yang, Pedatsur Neta, Stephen E Stein
Abstract: Electrospray ionization (ESI) tandem mass spectrometry coupled with liquid chromatography is a routine technique for identifying and quantifying compounds in complex mixtures. The identification step can be aided by matching acquired tandem mass ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=915314

6. Tandem Mass Spectral Libraries of Peptides in Digests of Individual Proteins: Human Serum Albumin
Published: 6/2/2014
Authors: Qian Dong, Xinjian Yan, Lisa Ervin Kilpatrick, Yuxue Liang, Yuri Alexander Mirokhin, Jeri S Roth, Stephen E Stein
Abstract: This work presents a method for creating a mass spectral library containing tandem spectra identifiable peptide ions in the tryptic digestion of a single protein. Human serum albumin (HSA) was selected for this purpose owing to its ubiquity and h ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=915114

7. Improved Normalization of Systematic Biases Affecting Ion Current Measurements in Label-free Proteomics Data
Published: 2/21/2014
Authors: Paul A Rudnick, Xinjian Yan, Stephen E Stein, Xia Wang, Nell Sedransk
Abstract: Systematic biases, or batch effects, in ,high-throughput‰ biological datasets can be described as obscuring variabilities introduced during experimental design or analytical processing. These biases, if left unresolved, can lead to misinterpreta ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=913822

8. CPTAC Studies 1 and 5: dissecting variability in multi-site LC-MS/MS proteomics through quality metrics and robust hierarchical multivariate statistics
Published: 2/4/2014
Authors: Stephen E Stein, David M Bunk, Xia Wang, Matthew Chambers, Lorenzo J Vega-Montoto, David L. Tabb
Abstract: Shotgun proteomics experiments integrate a complex sequence of processes, any of which can introduce variability. Quality metrics computed from LC-MS/MS data have relied upon identifying MS/MS scans, but a new mode for the QuaMeter software produces ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=914875

9. Quantitative bottom-up proteomics depends on digestion conditions
Published: 12/2/2013
Authors: Mark S Lowenthal, Yuxue Liang, Karen W Phinney, Stephen E Stein
Abstract: Accurate quantification is a fundamental requirement in the fields of proteomics and biomarker discovery, and for clinical diagnostic assays. To demonstrate the extent of quantitative variability in measurable peptide concentrations due to differenc ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=914393

10. 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
Published: 10/22/2013
Authors: Yamil Simon, Mark S Lowenthal, Lisa Ervin Kilpatrick, Maureen L Sampson, Kelly H Telu, Paul A Rudnick, William Gary Mallard, Daniel W Bearden, Tracey Beth Schock Schock, Dmitrii V Tchekhovskoi, Niksa Blonder, Xinjian Yan, Yuxue Liang, Yufang Zheng, William E Wallace III, Pedatsur Neta, Karen W Phinney, Alan T. Remaley, Stephen E Stein
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=913835



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