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Related Experiment Videos

proFIA: a data preprocessing workflow for flow injection analysis coupled to high-resolution mass spectrometry.

Alexis Delabrière1, Ulli M Hohenester2, Benoit Colsch2

  • 1CEA, LIST, Laboratory for Data Analysis and Systems' Intelligence, MetaboHUB, Gif-Sur-Yvette F-91191, France.

Bioinformatics (Oxford, England)
|October 17, 2017
PubMed
Summary
This summary is machine-generated.

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A new software package, proFIA, efficiently preprocesses Flow Injection Analysis coupled to High-Resolution Mass Spectrometry (FIA-HRMS) data for high-throughput metabolomics. This tool enables robust detection and quantification, advancing phenotyping capabilities.

Area of Science:

  • Metabolomics
  • Analytical Chemistry
  • Bioinformatics

Background:

  • Flow Injection Analysis coupled to High-Resolution Mass Spectrometry (FIA-HRMS) is a powerful technique for high-throughput metabolomics.
  • Existing software tools are inadequate for preprocessing FIA-HRMS data due to reliance on liquid chromatography or handling only low-resolution data.

Purpose of the Study:

  • To develop a novel software package, proFIA, for the preprocessing of FIA-HRMS raw data.
  • To enable high-throughput metabolomics by providing efficient and robust data analysis.

Main Methods:

  • Development of the proFIA R package implementing algorithms for noise estimation, peak detection, quantification, cross-sample peak grouping, and missing value imputation.
  • Implementation of an indicator for matrix effect-induced peak shape alterations.

Related Experiment Videos

  • Parameter optimization based on instrument mass resolution.

    • Main Results:

    • The proFIA package preprocesses FIA-HRMS data rapidly (under 15 seconds per file).
    • Achieved high precision (96%) and recall (98%) in detecting and quantifying metabolic features compared to manual integration.
    • Demonstrated robust performance on spiked serum samples.

    Conclusions:

    • proFIA provides efficient and robust detection and quantification of FIA-HRMS data.
    • The software facilitates high-throughput phenotyping by overcoming current data preprocessing limitations.
    • proFIA is available as an R package on Bioconductor and as a module on Galaxy/Workflow4Metabolomics.