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- Title
HAMMER: automated operation of mass frontier to construct in silico mass spectral fragmentation libraries.
- Authors
Zhou, Jiarui; Weber, Ralf J. M.; Allwood, J. William; Mistrik, Robert; Zhu, Zexuan; Ji, Zhen; Chen, Siping; Dunn, Warwick B.; He, Shan; Viant, Mark R.
- Abstract
Summary: Experimental MSn mass spectral libraries currently do not adequately cover chemical space. This limits the robust annotation of metabolites in metabolomics studies of complex biological samples. In silico fragmentation libraries would improve the identification of compounds from experimental multistage fragmentation data when experimental reference data are unavailable. Here, we present a freely available software package to automatically control Mass Frontier software to construct in silico mass spectral libraries and to perform spectral matching. Based on two case studies, we have demonstrated that high-throughput automation of Mass Frontier allows researchers to generate in silico mass spectral libraries in an automated and high-throughput fashion with little or no human intervention required.Availability and implementation: Documentation, examples, results and source code are available at http://www.biosciences-labs.bham.ac.uk/viant/hammer/.Contact: m.viant@bham.ac.ukSupplementary information: Supplementary data are available at Bioinformatics online.
- Subjects
MASS spectrometry; SILICON; METABOLITES; COMPUTER software; NUCLEAR spectroscopy
- Publication
Bioinformatics, 2014, Vol 30, Issue 4, p581
- ISSN
1367-4803
- Publication type
Article
- DOI
10.1093/bioinformatics/btt711