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Batch Processing for the Spectrum Deconvolution of LC-MS Data

By Guoheng Chen, Ann Christine Catlin

Purdue University

Batch version of the spectral deconvolution tool which differentiates analyte signals from contaminants or instrumental noise.

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Version 1.4 - published on 22 Jan 2011

This tool is closed source.

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batch run for 11 LC-MS datasets from CCE zoom in for 11 dataset CCE batch run
Category Tools
Abstract This tool should be used when processing large numbers of input LC-MS files for spectrum deconvolution. Refer to the Spectrum Deconvolution Tool for a complete description of the parameters and processing for spectrum deconvolution. The batch version of the tool uses the same processing parameters and deconvolution methods, but allows users to select any number of input LC-MS data files. To run the batch tool,
  • select one or more LC-MS input files
  • specify the parameter set to be used for processing all files, and
  • identify the folder location for saving the output data files generated from the LC-MS input files.
The tool allows users to specify whether the deconvoluted datasets should be plotted at the conclusion of the batch run. If a small number of input files are selected (less than 30), selecting "yes" for visualizing the results is reasonable. If more than 30 input files are selected, users should specify "no" and use the Spectrum Deconvolution Data Visualization tool to load and view the output data files. The output data can also be used as input to the Peak Alignment Tool.
Cite this work

Researchers should cite this work as follows:

  • Guoheng Chen; Ann Christine Catlin (2011), "Batch Processing for the Spectrum Deconvolution of LC-MS Data," http://ccehub.org/resources/xmassbatch.

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Tags
  1. discovery pipeline; LC-MS