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Terahertz gas-phase spectroscopy: chemometrics for security and medical applications

Neumaier, Philipp F.-X. and Schmalz, K. and Borngräber, J. and Wylde, R. and Hübers, Heinz-Wilhelm (2015) Terahertz gas-phase spectroscopy: chemometrics for security and medical applications. The Analyst, 140 (1), pp. 213-222. Royal Society of Chemistry. DOI: 10.1039/C4AN01570C ISSN 0003-2654

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Official URL: http://dx.doi.org/10.1039/C4AN01570C


We describe a spectrometer consisting of a vector network analyser, a gas absorption cell, and a quasi-optical bench that acquires terahertz spectra of gaseous substances and mixtures. We tested volatile organic compounds that are medical biomarkers or chemicals which can be found on the US Environment Protection Agency list of harmful substances. Absorption spectra at gas pressures between 10 Pa and 5000 Pa were recorded. A subsequent multivariate data analysis demonstrated excellent qualitative and quantitative identification of pure substances and complex mixtures. The applied multivariate algorithms are Principal Components Analysis, Partial Least Square regression and Soft Independent Modelling of Class Analogy.

Item URL in elib:https://elib.dlr.de/94010/
Document Type:Article
Title:Terahertz gas-phase spectroscopy: chemometrics for security and medical applications
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Neumaier, Philipp F.-X.philipp.neumaier (at) dlr.deUNSPECIFIED
Schmalz, K.IHP Frankfurt, OderUNSPECIFIED
Borngräber, J.IHP Frankfurt, OderUNSPECIFIED
Wylde, R.Thomas Keating LtdUNSPECIFIED
Hübers, Heinz-Wilhelmheinz-wilhelm.huebers (at) dlr.deUNSPECIFIED
Date:7 January 2015
Journal or Publication Title:The Analyst
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
DOI :10.1039/C4AN01570C
Page Range:pp. 213-222
Publisher:Royal Society of Chemistry
Series Name:Analyst
Keywords:Gas, Spectroscopy, Gas-Sensor, Terahertz, Millimeter-Waves, Volatile Organic Compounds, VOCs, Chemicals, Mixtures, Medicine, Pharmacy, Security, EPA, Biomarker, Chemometrics, Multivariate Analysis, PCA, PLS, PCR, SIMCA, Substance Identification, Detection, VNA, 245 GHz
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Transport
HGF - Program Themes:Traffic Management (old)
DLR - Research area:Transport
DLR - Program:V VM - Verkehrsmanagement
DLR - Research theme (Project):V - Optimode (old)
Location: Berlin-Adlershof
Institutes and Institutions:Institute of Optical Sensor Systems
Deposited By: Neumaier, Philipp
Deposited On:06 Jan 2015 10:01
Last Modified:01 Jun 2015 06:50

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