MIMA-a software for analyte identification in MCC/IMS chromatograms by mapping accompanying GC/MS measurements

F. Maurer, A. C. Hauschild, K. Eisinger, J. Baumbach, A. Mayor, J. I. Baumbach

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Ion mobility spectrometry coupled to multi capillary columns (MCC/IMS) combines highly sensitive spectrometry with a rapid separation technique. MCC\IMS is widely used for biomedical breath analysis. The identification of molecules in such a complex sample necessitates a reference database. The existing IMS reference databases are still in their infancy and do not allow to actually identify all analytes. With a gas chromatograph coupled to a mass selective detector (GC/MSD) setup in parallel to a MCC/IMS instrumentation we may increase the accuracy of automatic analyte identification. To overcome the time-consuming manual evaluation and comparison of the results of both devices, we developed a software tool MIMA (MS-IMS-Mapper), which can computationally generate analyte layers for MCC/IMS spectra by using the corresponding GC/MSD data. We demonstrate the power of our method by successfully identifying the analytes of a seven-component mixture. In conclusion, the main contribution of MIMA is a fast and easy computational method for assigning analyte names to yet un-assigned signals in MCC/IMS data. We believe that this will greatly impact modern MCC/IMS-based biomarker research by "giving a name" to previously detected disease-specific molecules.

Original languageEnglish
Pages (from-to)95-101
Number of pages7
JournalInternational Journal for Ion Mobility Spectrometry
Volume17
Issue number2
DOIs
StatePublished - Jun 2014
Externally publishedYes

Keywords

  • Analyte identification
  • Automation
  • Gas chromatography/mass selective detector (GC/MSD)
  • Layer
  • Multi-capillary column ion mobility spectrometry (MCC/IMS)
  • Volatile organic compounds (VOCs)

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