Headspace GC-MS Analysis of VOCs

The headspace volume of the tubes was sampled by means of needle trap microextraction (NTME) and analyzed by GC-MS as described elsewhere (14 (link), 15 (link)). The GC-MS system consisted of an Agilent 7890A gas chromatograph and an Agilent 5975C inert XL MSD mass spectrometer. In order to identify unknown VOCs from the mass spectra, first, a mass spectral library search (NIST 2005 Gatesburg, PA, USA) was carried out and, subsequently, compounds were verified and quantified by measurements of pure reference substances. Altogether, more than 100 volatile substances were detected in the headspace volumes. VOCs which could not be identified unequivocally, which could not be quantified or which were assigned to contamination from room air were excluded from the VOC panel in a pre-processing screening of the GC-MS spectra.

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Vitense P., Kasbohm E., Klassen A., Gierschner P., Trefz P., Weber M., Miekisch W., Schubert J.K., Möbius P., Reinhold P., Liebscher V, & Köhler H. (2021). Detection of Mycobacterium avium ssp. paratuberculosis in Cultures From Fecal and Tissue Samples Using VOC Analysis and Machine Learning Tools. Frontiers in Veterinary Science, 8, 620327.

Publication 2021

7890A gas chromatograph 5975C inert XL MSD mass spectrometer

Gas chromatograph Gc ms Library Mass spectra Needle

Corresponding Organization : Friedrich-Loeffler-Institut

Other organizations : Universität Greifswald

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Variable analysis

independent variables

Needle trap microextraction (NTME) technique used to sample the headspace volume of the tubes

dependent variables

Volatile organic compounds (VOCs) detected and identified in the headspace volume using GC-MS analysis

control variables

Agilent 7890A gas chromatograph and Agilent 5975C inert XL MSD mass spectrometer used for GC-MS analysis
NIST 2005 mass spectral library used for initial identification of unknown VOCs
Pure reference substances used to verify and quantify the identified VOCs

controls

Positive control: Measurements of pure reference substances to verify and quantify the identified VOCs
Negative control: Exclusion of VOCs that could not be identified unequivocally, could not be quantified, or were assigned to contamination from room air during the pre-processing screening of the GC-MS spectra

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