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An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome

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Haystack, a web-based tool for metabolomics research.

Stephen C Grace, Stephen Embry, Heng Luo

BMC Bioinformatics

|October 29, 2014

Summary

This summary is machine-generated.

Haystack is a new web tool that simplifies processing and analyzing liquid chromatography-mass spectrometry (LCMS) data for metabolomics. It enables rapid identification of significant features for differential profiling studies.

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Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry UPLC-HRMS

Published on: May 20, 2013

Area of Science:

Metabolomics
Analytical Chemistry
Bioinformatics

Background:

Liquid chromatography-mass spectrometry (LCMS) is crucial for metabolomics differential profiling.
High-throughput data processing is a major limitation for large LCMS datasets.

Purpose of the Study:

To develop a rapid and efficient web-based tool for LCMS data processing and analysis.
To address the challenges of high-throughput data handling in metabolomics.

Main Methods:

Developed Haystack, a browser-based tool with a graphical user interface.
Implemented automatic display of chromatograms (TICs, BPCs) and mass spectra.
Utilized a flexible binning procedure for mass data conversion and analysis.
Employed principal component analysis (PCA) for class assignment and feature identification.

Main Results:

Haystack successfully visualized, parsed, filtered, and extracted significant features from LCMS data.
The tool enabled rapid data processing and analysis, including PCA and cluster analysis.
Haystack accurately predicted class assignment and identified discriminatory features in a plant dataset.

Conclusions:

Haystack provides a novel online solution for rapid LCMS metabolomics data processing.
Its flexible binning function offers an alternative to traditional peak deconvolution methods.
The tool supports non-biased differential profiling studies effectively.