<div class="csl-bib-body">
<div class="csl-entry">Lendl, B., Hermann, D. R., Ramer, G., & Zeiler, M. (2023). Enantiomeric excess determination by quantum cascade laser vibrational circular dichroism: a chemometric approach. In L. E. Busse & Y. Soskind (Eds.), <i>Photonic Instrumentation Engineering X</i>. SPIE Digital Library. https://doi.org/10.1117/12.2650526</div>
</div>
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/192250
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dc.description.abstract
Enantiomeric excess, the ratio between two enantiomers, is an important process variable in chiral catalysis. To increase the efficiency of such processes, this parameter needs to be monitored as close to real time as possible and ideally without elaborate sample preparation. Vibrational circular dichroism (VCD) provides chiral information in a pretreatment free and nondestructive manner. Since classical VCD suffers from a low time resolution, quantum cascade laser (QCL) based VCD was introduced to enable studying more dynamic processes. This significantly improved time resolution enables the use of EC-QCL VCD for monitoring the change of EE e.g. in a chemical process or a chemical reaction. In such applications, the classical approach of human interpretation of individual VCD spectra is no longer reasonable. Hence, chemometric evaluation of VCD spectral datasets is required. In this work we compare accuracy and stability of common multivariate regression algorithms for predicting EE from EC-QCL VCD spectra. Besides classical partial-least-squares regression, modified multiple linear regressions and models derived from chemical knowledge were investigated. We found that a combination of introducing chemical knowledge via spectral descriptor and a reduction of multicollinearity by a ridge regression model resulted in the most stable prediction. Additionally, least absolute shrinkage and selection operator (Lasso) revealed a potential for sensor design involving dedicated QCL arrays focused on a few relevant wavelengths. In summary, a more comprehensive chemometric perspective on QCL-VCD spectra can yield improvements in predictive performance and the shorter measurement times provided by QCL-VCD aid in acquiring datasets of appropriate size.
en
dc.language.iso
en
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dc.relation.ispartofseries
Proceedings of SPIE
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dc.subject
Balanced detection
en
dc.subject
chemometrics
en
dc.subject
EC-QCL
en
dc.subject
Enantiomeric Excess
en
dc.subject
Lasso
en
dc.subject
ridge regression
en
dc.subject
Vibrational Circular Dichroism
en
dc.title
Enantiomeric excess determination by quantum cascade laser vibrational circular dichroism: a chemometric approach
en
dc.type
Inproceedings
en
dc.type
Konferenzbeitrag
de
dc.contributor.editoraffiliation
Meta, United States
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dc.relation.isbn
9781510659612
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dc.type.category
Full-Paper Contribution
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tuw.booktitle
Photonic Instrumentation Engineering X
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tuw.container.volume
12428
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tuw.peerreviewed
true
-
tuw.relation.publisher
SPIE Digital Library
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tuw.researchTopic.id
M2
-
tuw.researchTopic.id
Q1
-
tuw.researchTopic.id
I8
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tuw.researchTopic.name
Materials Characterization
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tuw.researchTopic.name
Photonics
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tuw.researchTopic.name
Sensor Systems
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tuw.researchTopic.value
20
-
tuw.researchTopic.value
60
-
tuw.researchTopic.value
20
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tuw.publication.orgunit
E387-01 - Forschungsbereich Photonik
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tuw.publication.orgunit
E164-02-1 - Forschungsgruppe Prozessanalytik
-
tuw.publication.orgunit
E164-02 - Forschungsbereich Umwelt-, Prozessanalytik und Sensoren
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tuw.publisher.doi
10.1117/12.2650526
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dc.description.numberOfPages
1
-
tuw.author.orcid
0000-0003-3838-5842
-
tuw.author.orcid
0000-0001-8307-5435
-
tuw.author.orcid
0000-0002-4835-3548
-
tuw.event.name
SPIE Photonics West 2023 (SPIE OPTO)
en
tuw.event.startdate
28-01-2023
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tuw.event.enddate
03-02-2023
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tuw.event.online
On Site
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tuw.event.type
Event for scientific audience
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tuw.event.place
San Francisco
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tuw.event.country
US
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tuw.event.presenter
Lendl, Bernhard
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wb.sciencebranch
Elektrotechnik, Elektronik, Informationstechnik
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wb.sciencebranch.oefos
2020
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wb.sciencebranch.value
100
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item.cerifentitytype
Publications
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item.fulltext
no Fulltext
-
item.languageiso639-1
en
-
item.openairetype
conference paper
-
item.grantfulltext
none
-
item.openairecristype
http://purl.org/coar/resource_type/c_5794
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crisitem.author.dept
E164-02 - Forschungsbereich Umwelt-, Prozessanalytik und Sensoren
-
crisitem.author.dept
E164-02-1 - Forschungsgruppe Prozessanalytik
-
crisitem.author.dept
E164-02-1 - Forschungsgruppe Prozessanalytik
-
crisitem.author.dept
E387-01 - Forschungsbereich Photonik
-
crisitem.author.orcid
0000-0003-3838-5842
-
crisitem.author.orcid
0000-0001-8307-5435
-
crisitem.author.orcid
0000-0002-4835-3548
-
crisitem.author.parentorg
E164 - Institut für Chemische Technologien und Analytik
-
crisitem.author.parentorg
E164-02 - Forschungsbereich Umwelt-, Prozessanalytik und Sensoren
-
crisitem.author.parentorg
E164-02 - Forschungsbereich Umwelt-, Prozessanalytik und Sensoren