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A Strategy for Sensitive, Large Scale Quantitative Metabolomics
Published on: May 27, 2014
A high-throughput processing service for retention time alignment of complex proteomics and metabolomics LC-MS data
Isthiaq Ahmad1, Frank Suits, Berend Hoekman
1Analytical Biochemistry, Department of Pharmacy, University of Groningen, Groningen, The Netherlands.
Bioinformatics (Oxford, England)
|February 26, 2011
Summary
Warp2D is a novel time alignment method that corrects peak shifts using overlapping peak volume. A new web service significantly reduces processing time for high-throughput batch analysis, enhancing data quality control.
Area of Science:
- Analytical Chemistry
- Bioinformatics
- Computational Biology
Background:
- Mass spectrometry and chromatography are vital for analyzing complex biological samples.
- Accurate retention time alignment is crucial for reliable peak identification and quantification.
- Existing time alignment methods can be susceptible to misleading peak shifts.
Purpose of the Study:
- To present a user-friendly web interface for high-throughput Warp2D batch processing.
- To significantly reduce the time required for time alignment of chromatographic data.
- To provide tools for enhanced quality control of the time alignment procedure.
Main Methods:
- Implemented Warp2D, a novel time alignment approach utilizing overlapping peak volume.
- Developed a web service integrated with the Dutch Life Science Grid for distributed computing.
- Integrated hierarchical clustering and heatmap generation for quality assessment of time alignment.
- Provided Taverna workflows and command-line tools for remote data processing.
Main Results:
- Reduced processing time for batch analysis from days to hours.
- The service provides warping functions, adjusted retention times, and normalized quality scores.
- Generated heatmaps before and after alignment enable effective quality control.
- Demonstrated the utility of Warp2D for correcting misleading peak shifts.
Conclusions:
- The Warp2D web service offers an efficient and accessible solution for high-throughput time alignment.
- The integrated quality control measures enhance the reliability of chromatographic data analysis.
- The availability of workflows and command-line tools promotes broader adoption and application.
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