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Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models

We investigated the near-infrared spectrum of piperine using quantum mechanical calculations. We evaluated two efficient approaches, DVPT2//PM6 and DVPT2//ONIOM [PM6:B3LYP/6-311++G(2df, 2pd)] that yielded a simulated spectrum with varying accuracy versus computing time factor. We performed vibration...

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Autores principales: Grabska, Justyna, Beć, Krzysztof B., Mayr, Sophia, Huck, Christian W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: SAGE Publications 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8320572/
https://www.ncbi.nlm.nih.gov/pubmed/34236925
http://dx.doi.org/10.1177/00037028211027951
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author Grabska, Justyna
Beć, Krzysztof B.
Mayr, Sophia
Huck, Christian W.
author_facet Grabska, Justyna
Beć, Krzysztof B.
Mayr, Sophia
Huck, Christian W.
author_sort Grabska, Justyna
collection PubMed
description We investigated the near-infrared spectrum of piperine using quantum mechanical calculations. We evaluated two efficient approaches, DVPT2//PM6 and DVPT2//ONIOM [PM6:B3LYP/6-311++G(2df, 2pd)] that yielded a simulated spectrum with varying accuracy versus computing time factor. We performed vibrational assignments and unveiled complex nature of the near-infrared spectrum of piperine, resulting from a high level of band convolution. The most meaningful contribution to the near-infrared absorption of piperine results from binary combination bands. With the available detailed near-infrared assignment of piperine, we interpreted the properties of partial least square regression models constructed in our earlier study to describe the piperine content in black pepper samples. Two models were compared with spectral data sets obtained with a benchtop and a miniaturized spectrometer. The two spectrometers implement distinct technology which leads to a profound instrumental difference and discrepancy in the predictive performance when analyzing piperine content. We concluded that the sensitivity of the two instruments to certain types of piperine vibrations is different and that the benchtop spectrometer unveiled higher selectivity. Such difference in obtaining chemical information from a sample can be one of the reasons why the benchtop spectrometer performs better in analyzing the piperine content of black pepper. This evidenced direct correspondence between the features critical for applied near-infrared spectroscopic routine and the underlying vibrational properties of the analyzed constituent in a complex sample.
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spelling pubmed-83205722021-08-09 Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models Grabska, Justyna Beć, Krzysztof B. Mayr, Sophia Huck, Christian W. Appl Spectrosc Special Issue: Honoring Yukio Ozaki We investigated the near-infrared spectrum of piperine using quantum mechanical calculations. We evaluated two efficient approaches, DVPT2//PM6 and DVPT2//ONIOM [PM6:B3LYP/6-311++G(2df, 2pd)] that yielded a simulated spectrum with varying accuracy versus computing time factor. We performed vibrational assignments and unveiled complex nature of the near-infrared spectrum of piperine, resulting from a high level of band convolution. The most meaningful contribution to the near-infrared absorption of piperine results from binary combination bands. With the available detailed near-infrared assignment of piperine, we interpreted the properties of partial least square regression models constructed in our earlier study to describe the piperine content in black pepper samples. Two models were compared with spectral data sets obtained with a benchtop and a miniaturized spectrometer. The two spectrometers implement distinct technology which leads to a profound instrumental difference and discrepancy in the predictive performance when analyzing piperine content. We concluded that the sensitivity of the two instruments to certain types of piperine vibrations is different and that the benchtop spectrometer unveiled higher selectivity. Such difference in obtaining chemical information from a sample can be one of the reasons why the benchtop spectrometer performs better in analyzing the piperine content of black pepper. This evidenced direct correspondence between the features critical for applied near-infrared spectroscopic routine and the underlying vibrational properties of the analyzed constituent in a complex sample. SAGE Publications 2021-07-08 2021-08 /pmc/articles/PMC8320572/ /pubmed/34236925 http://dx.doi.org/10.1177/00037028211027951 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by-nc/4.0/This article is distributed under the terms of the Creative Commons Attribution-NonCommercial 4.0 License (https://creativecommons.org/licenses/by-nc/4.0/) which permits non-commercial use, reproduction and distribution of the work without further permission provided the original work is attributed as specified on the SAGE and Open Access pages (https://us.sagepub.com/en-us/nam/open-access-at-sage).
spellingShingle Special Issue: Honoring Yukio Ozaki
Grabska, Justyna
Beć, Krzysztof B.
Mayr, Sophia
Huck, Christian W.
Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
title Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
title_full Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
title_fullStr Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
title_full_unstemmed Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
title_short Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
title_sort theoretical simulation of near-infrared spectrum of piperine: insight into band origins and the features of regression models
topic Special Issue: Honoring Yukio Ozaki
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8320572/
https://www.ncbi.nlm.nih.gov/pubmed/34236925
http://dx.doi.org/10.1177/00037028211027951
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