Automated work-flow for processing high-resolution direct infusion electrospray ionization mass spectral fingerprints

Michael Adsetts Edberg Hansen, Jørn Smedsgaard

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The use of mass spectrometry (MS) is pivotal in analyses of the metabolome and presents a major challenge for subsequent data processing. While the last few years have given new high performance instruments, there has not been a comparable development in data processing. In this paper we discuss an automated data processing pipeline to compare large numbers of fingerprint spectra from direct infusion experiments analyzed by high resolution MS. We describe some of the intriguing problems that have to be addressed. starting with the conversion and pre-processing of the raw data to the final data analysis. Illustrated on the direct infusion analysis (ESI-TOF-MS) of complex mixtures the method exploits the full quality of the high-resolution present in the mass spectra. Although the method is illustrated as a new library search method for high resolution MS, we demonstrate that the output of the preprocessing is applicable to cluster-, discriminant analysis, and related multivariate methods applied directly to mass spectra from direct infusion analysis of crude extracts. This is done to find the relationship between several terverticillate Penicillium species and identify the ions responsible for the segregation.
Original languageEnglish
JournalMetabolomics
Volume3
Issue number1
Pages (from-to)41-54
ISSN1573-3882
DOIs
Publication statusPublished - 2007

Keywords

  • accurate mass
  • spectral library search
  • fungal extracts
  • TOF
  • data processing
  • direct injection
  • metabolomics
  • MS

Cite this

Hansen, Michael Adsetts Edberg ; Smedsgaard, Jørn. / Automated work-flow for processing high-resolution direct infusion electrospray ionization mass spectral fingerprints. In: Metabolomics. 2007 ; Vol. 3, No. 1. pp. 41-54.
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Automated work-flow for processing high-resolution direct infusion electrospray ionization mass spectral fingerprints. / Hansen, Michael Adsetts Edberg; Smedsgaard, Jørn.

In: Metabolomics, Vol. 3, No. 1, 2007, p. 41-54.

Research output: Contribution to journalJournal articleResearchpeer-review

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AU - Hansen, Michael Adsetts Edberg

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AB - The use of mass spectrometry (MS) is pivotal in analyses of the metabolome and presents a major challenge for subsequent data processing. While the last few years have given new high performance instruments, there has not been a comparable development in data processing. In this paper we discuss an automated data processing pipeline to compare large numbers of fingerprint spectra from direct infusion experiments analyzed by high resolution MS. We describe some of the intriguing problems that have to be addressed. starting with the conversion and pre-processing of the raw data to the final data analysis. Illustrated on the direct infusion analysis (ESI-TOF-MS) of complex mixtures the method exploits the full quality of the high-resolution present in the mass spectra. Although the method is illustrated as a new library search method for high resolution MS, we demonstrate that the output of the preprocessing is applicable to cluster-, discriminant analysis, and related multivariate methods applied directly to mass spectra from direct infusion analysis of crude extracts. This is done to find the relationship between several terverticillate Penicillium species and identify the ions responsible for the segregation.

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