SimExTargId

SimExTargId is an open-source R package for analyzing metabolomic data obtained from liquid chromatography mass spectrometry (LC-MS) analysis. It performs format conversion, peak-picking, pre-processing, and statistical analysis. The package includes two shiny applications for real-time MS2 target identification and monitoring of targeted metabolites. Users are notified of instrument drift or errors by email. SimExTargId is available under GNU LGPL v3.0 license on GitHub and should be installed on a dedicated data-processing workstation or server that is networked to the LC-MS platform to facilitate MS1 profiling of metabolomic data.

Topic

Metabolomics;Mass spectrometry;Structural biology;Data acquisition

Detail

  • Operation: Loading;Spectral analysis

  • Software interface: Library

  • Language: R

  • License: GNU General Public License >=v2

  • Cost: Free

  • Version name: 0.2.1

  • Credit: National Institute of Environmental Health Sciences.

  • Input: -

  • Output: -

  • Contact: josie.hayes@berkeley.edu

  • Collection: -

  • Maturity: -

Publications

  • SimExTargId: a comprehensive package for real-time LC-MS data acquisition and analysis.
  • Edmands WMB, et al. SimExTargId: a comprehensive package for real-time LC-MS data acquisition and analysis. SimExTargId: a comprehensive package for real-time LC-MS data acquisition and analysis. 2018; 34:3589-3590. doi: 10.1093/bioinformatics/bty218
  • https://doi.org/10.1093/bioinformatics/bty218
  • PMID: 29790936
  • PMC: PMC6184452

Download and documentation

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