Evaluation of mathematical algorithm for solving of Fourier transform infrared spectroscopic and mass spectra

Raimo A. Ketola (Corresponding Author), Virpi Tarkiainen, Jari Kiuru, Pekka Savolahti, Tapio Kotiaho, Jouni Juujärvi, Marianna Ridderstad, Jukka Heikkonen

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)

Abstract

The aim of this study was to evaluate the benefits of the simultaneous use of two different analytical methods, namely Fourier transform infrared spectroscopy (FTIR) and mass spectrometry (MS), for online analysis of environmental and process samples. A mathematical method (NALMS) that identifies and quantifies all single components from a single multicomponent spectrum was previously developed for MS, and in this study, the same method, named as SPECTACS, was adopted for solving also an FTIR spectrum and a combined FTIR-MS spectrum. The performance of SPECTACS was evaluated by analyzing various gaseous samples, as case studies, containing volatile organic compounds, and the performance was compared with other methods, which are used to identify and quantitate organic compounds from multicomponent spectra. The results obtained show that SPECTACS with optimized noise reduction and solving a combined FTIR-MS spectrum can increase the reliability of identifying components in a single spectrum and also the accuracy in quantitative measurements when compared to the analysis with one analytical technique alone. The reasons for this improvement is evaluated and discussed in detail.
Original languageEnglish
Pages (from-to)8101-8106
Number of pages6
JournalIndustrial & Engineering Chemistry Research
Volume47
Issue number21
DOIs
Publication statusPublished - 2008
MoE publication typeA1 Journal article-refereed

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Fourier transform infrared spectroscopy
Mass spectrometry
Fourier transforms
Infrared radiation
Volatile Organic Compounds
Noise abatement
Volatile organic compounds
Organic compounds

Cite this

Ketola, R. A., Tarkiainen, V., Kiuru, J., Savolahti, P., Kotiaho, T., Juujärvi, J., ... Heikkonen, J. (2008). Evaluation of mathematical algorithm for solving of Fourier transform infrared spectroscopic and mass spectra. Industrial & Engineering Chemistry Research, 47(21), 8101-8106. https://doi.org/10.1021/ie800851e
Ketola, Raimo A. ; Tarkiainen, Virpi ; Kiuru, Jari ; Savolahti, Pekka ; Kotiaho, Tapio ; Juujärvi, Jouni ; Ridderstad, Marianna ; Heikkonen, Jukka. / Evaluation of mathematical algorithm for solving of Fourier transform infrared spectroscopic and mass spectra. In: Industrial & Engineering Chemistry Research. 2008 ; Vol. 47, No. 21. pp. 8101-8106.
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abstract = "The aim of this study was to evaluate the benefits of the simultaneous use of two different analytical methods, namely Fourier transform infrared spectroscopy (FTIR) and mass spectrometry (MS), for online analysis of environmental and process samples. A mathematical method (NALMS) that identifies and quantifies all single components from a single multicomponent spectrum was previously developed for MS, and in this study, the same method, named as SPECTACS, was adopted for solving also an FTIR spectrum and a combined FTIR-MS spectrum. The performance of SPECTACS was evaluated by analyzing various gaseous samples, as case studies, containing volatile organic compounds, and the performance was compared with other methods, which are used to identify and quantitate organic compounds from multicomponent spectra. The results obtained show that SPECTACS with optimized noise reduction and solving a combined FTIR-MS spectrum can increase the reliability of identifying components in a single spectrum and also the accuracy in quantitative measurements when compared to the analysis with one analytical technique alone. The reasons for this improvement is evaluated and discussed in detail.",
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Ketola, RA, Tarkiainen, V, Kiuru, J, Savolahti, P, Kotiaho, T, Juujärvi, J, Ridderstad, M & Heikkonen, J 2008, 'Evaluation of mathematical algorithm for solving of Fourier transform infrared spectroscopic and mass spectra', Industrial & Engineering Chemistry Research, vol. 47, no. 21, pp. 8101-8106. https://doi.org/10.1021/ie800851e

Evaluation of mathematical algorithm for solving of Fourier transform infrared spectroscopic and mass spectra. / Ketola, Raimo A. (Corresponding Author); Tarkiainen, Virpi; Kiuru, Jari; Savolahti, Pekka; Kotiaho, Tapio; Juujärvi, Jouni; Ridderstad, Marianna; Heikkonen, Jukka.

In: Industrial & Engineering Chemistry Research, Vol. 47, No. 21, 2008, p. 8101-8106.

Research output: Contribution to journalArticleScientificpeer-review

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AU - Tarkiainen, Virpi

AU - Kiuru, Jari

AU - Savolahti, Pekka

AU - Kotiaho, Tapio

AU - Juujärvi, Jouni

AU - Ridderstad, Marianna

AU - Heikkonen, Jukka

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AB - The aim of this study was to evaluate the benefits of the simultaneous use of two different analytical methods, namely Fourier transform infrared spectroscopy (FTIR) and mass spectrometry (MS), for online analysis of environmental and process samples. A mathematical method (NALMS) that identifies and quantifies all single components from a single multicomponent spectrum was previously developed for MS, and in this study, the same method, named as SPECTACS, was adopted for solving also an FTIR spectrum and a combined FTIR-MS spectrum. The performance of SPECTACS was evaluated by analyzing various gaseous samples, as case studies, containing volatile organic compounds, and the performance was compared with other methods, which are used to identify and quantitate organic compounds from multicomponent spectra. The results obtained show that SPECTACS with optimized noise reduction and solving a combined FTIR-MS spectrum can increase the reliability of identifying components in a single spectrum and also the accuracy in quantitative measurements when compared to the analysis with one analytical technique alone. The reasons for this improvement is evaluated and discussed in detail.

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