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Bioinformatics Vol. 19 no. 17 2003
pages 2283-2293
© 2003 Oxford University Press

Metabolomics spectral formatting, alignment and conversion tools (MSFACTs)

Anthony L. Duran , Jian Yang , Liangjiang Wang and Lloyd W. Sumner *

The Samuel Roberts Noble Foundation, Inc., Ardmore, OK 73402, USA

Received on August 23, 2002 ; revised on February 12, 2003 ; accepted on April 7, 2003

Motivation: The amplified interest in metabolic profiling has generated the need for additional tools to assist in the rapid analysis of complex data sets.

Results: A new program; metabolomics spectral formatting, alignment and conversion tools, (MSFACTs) is described here for the automated import, reformatting, alignment, and export of large chromatographic data sets to allow more rapid visualization and interrogation of metabolomic data. MSFACTs incorporates two tools: one for the alignment of integrated chromatographic peak lists and another for extracting information from raw chromatographic ASCII formatted data files. MSFACTs is illustrated in the processing of GC/MS metabolomic data from different tissues of the model legume plant, Medicago truncatula. The results document that various tissues such as roots, stems, and leaves from the same plant can be easily differentiated based on metabolite profiles. Further, similar types of tissues within the same plant, such as the first to eleventh internodes of stems, could also be differentiated based on metabolite profiles.

Availability: Freely available upon request for academic and non-commercial use. Commercial use is available through licensing agreement http://www.noble.org/PlantBio/MS/MSFACTs/MSFACTs.html.

Contact: lwsumner{at}noble.org

* To whom correspondence should be addressed.


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