Searching a Comprehensive High Resolution Tandem Mass Spectral Library for Reliable Human Metabolite Identification

2020 ◽  
Author(s):  
Xiaoyu Yang ◽  
Neta Pedatsur ◽  
Stephen Stein
Keyword(s):  
High Resolution ◽  
Metabolite Identification ◽  
Tandem Mass ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral ◽  
Human Metabolite

scholarly journals Public LC-Orbitrap Tandem Mass Spectral Library for Metabolite Identification

2021 ◽  
Vol 20 (4) ◽  
pp. 2089-2097
Author(s):  
Prasad Phapale ◽  
Andrew Palmer ◽  
Rose Muthoni Gathungu ◽  
Dipali Kale ◽  
Britta Brügger ◽  
...  
Keyword(s):  
Metabolite Identification ◽  
Tandem Mass ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral

scholarly journals Creating a Reliable Mass Spectral–Retention Time Library for All Ion Fragmentation-Based Metabolomics

Metabolites ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 251 ◽  
Author(s):  
Ipputa Tada ◽  
Hiroshi Tsugawa ◽  
Isabel Meister ◽  
Pei Zhang ◽  
Rie Shu ◽  
...  
Keyword(s):  
Retention Time ◽  
Metabolite Identification ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral Data ◽  
Mass Spectral ◽  
Ion Fragmentation ◽  
Metabolomics Study ◽  
Construction Strategy

Accurate metabolite identification remains one of the primary challenges in a metabolomics study. A reliable chemical spectral library increases the confidence in annotation, and the availability of raw and annotated data in public databases facilitates the transfer of Liquid chromatography coupled to mass spectrometry (LC–MS) methods across laboratories. Here, we illustrate how the combination of MS2 spectra, accurate mass, and retention time can improve the confidence of annotation and provide techniques to create a reliable library for all ion fragmentation (AIF) data with a focus on the characterization of the retention time. The resulting spectral library incorporates information on adducts and in-source fragmentation in AIF data, while noise peaks are effectively minimized through multiple deconvolution processes. We also report the development of the Mass Spectral LIbrary MAnager (MS-LIMA) tool to accelerate library sharing and transfer across laboratories. This library construction strategy improves the confidence in annotation for AIF data in LC–MS-based metabolomics and will facilitate the sharing of retention time and mass spectral data in the metabolomics community.

Development of a dedicated peptide tandem mass spectral library for conservation science

2012 ◽  
Vol 728 ◽  
pp. 39-48 ◽  
Author(s):  
Wim Fremout ◽  
Maarten Dhaenens ◽  
Steven Saverwyns ◽  
Jana Sanyova ◽  
Peter Vandenabeele ◽  
...  
Keyword(s):  
Tandem Mass ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Conservation Science ◽  
Mass Spectral

scholarly journals Fast Parallel Tandem Mass Spectral Library Searching Using GPU Hardware Acceleration

2011 ◽  
Vol 10 (6) ◽  
pp. 2882-2888 ◽  
Author(s):  
Lydia Ashleigh Baumgardner ◽  
Avinash Kumar Shanmugam ◽  
Henry Lam ◽  
Jimmy K. Eng ◽  
Daniel B. Martin
Keyword(s):  
Hardware Acceleration ◽  
Tandem Mass ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral

scholarly journals Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library

2017 ◽  
Vol 9 (1) ◽  
Author(s):  
Hiroshi Tsugawa ◽  
Kazutaka Ikeda ◽  
Wataru Tanaka ◽  
Yuya Senoo ◽  
Makoto Arita ◽  
...  
Keyword(s):  
Retention Time ◽  
In Silico ◽  
Tandem Mass ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral

Constructing a Tandem Mass Spectral Library for Forensic Ricin Identification

2019 ◽  
Vol 18 (11) ◽  
pp. 3926-3935
Author(s):  
Isabelle O’Bryon ◽  
Abigail E. Tucker ◽  
Brooke L. D. Kaiser ◽  
Karen L. Wahl ◽  
Eric D. Merkley
Keyword(s):  
Tandem Mass ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral
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