Detection of unexpected species in soft modelling of vibrational spectra

Florian Michael Zehentbauer, Johannes Kiefer (Corresponding Author)

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Spectral soft modelling is a straightforward approach
to analyse vibrational spectra obtained from process
monitoring using IR or Raman spectroscopy. However,
when unexpected species, i.e. species that have not
been included in the calibration, contribute to the signal,
the data evaluation may lead to signifi cant errors in the
determined mixture composition. We present a simple
procedure that allows detection of such unexpected
species and in many cases their identifi cation as well.
The evaluation approach is based on a systematic and
dynamic piecewise spectral fi tting algorithm facilitating
the quantifi cation of the calibrated species and the
detection of unexpected ones.
Original languageEnglish
Pages (from-to)54-57
Number of pages4
JournalChimica Oggi
Volume30
Issue number3
Publication statusPublished - May 2012

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Vibrational spectra
Cations
Raman spectroscopy
Infrared spectroscopy
Calibration
Chemical analysis

Cite this

Zehentbauer, F. M., & Kiefer, J. (2012). Detection of unexpected species in soft modelling of vibrational spectra. Chimica Oggi, 30(3), 54-57.

Detection of unexpected species in soft modelling of vibrational spectra. / Zehentbauer, Florian Michael; Kiefer, Johannes (Corresponding Author).

In: Chimica Oggi, Vol. 30, No. 3, 05.2012, p. 54-57.

Research output: Contribution to journalArticle

Zehentbauer, FM & Kiefer, J 2012, 'Detection of unexpected species in soft modelling of vibrational spectra', Chimica Oggi, vol. 30, no. 3, pp. 54-57.
Zehentbauer, Florian Michael ; Kiefer, Johannes. / Detection of unexpected species in soft modelling of vibrational spectra. In: Chimica Oggi. 2012 ; Vol. 30, No. 3. pp. 54-57.
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