MIMA - a software for analyte identification in MCC/IMS chromatograms by mapping accompanying GC/MS measurements
- 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.
Author of HS Reutlingen | Baumbach, Jörg Ingo |
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URN: | urn:nbn:de:bsz:rt2-opus4-108 |
DOI: | https://doi.org/10.1007/s12127-014-0149-5 |
ISSN: | 1435-6163 |
eISSN: | 1865-4584 |
Erschienen in: | International journal for ion mobility spectrometry |
Publisher: | Springer |
Place of publication: | Berlin |
Document Type: | Journal article |
Language: | English |
Publication year: | 2014 |
Volume: | 17 |
Issue: | 2 |
Page Number: | 6 |
First Page: | 95 |
Last Page: | 101 |
DDC classes: | 610 Medizin, Gesundheit |
Open access?: | Nein |
Licence (German): | In Copyright - Urheberrechtlich geschützt |