Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy

Abstract Vibrational spectroscopy such as Fourier-transform infrared (FTIR), has been used successfully for soil diagnosis owing to its low cost, minimal sample preparation, non-destructive nature, and reliable results. This study aimed at optimizing one of the essential settings during the acquisit...

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Autores principales:	Issam Barra, Lotfi Khiari, Stephan M. Haefele, Ruben Sakrabani, Fassil Kebede
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/a63280653c3a4e009bd857b9e2224839
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spelling	oai:doaj.org-article:a63280653c3a4e009bd857b9e22248392021-12-02T17:45:03ZOptimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy10.1038/s41598-021-92858-w2045-2322https://doaj.org/article/a63280653c3a4e009bd857b9e22248392021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-92858-whttps://doaj.org/toc/2045-2322Abstract Vibrational spectroscopy such as Fourier-transform infrared (FTIR), has been used successfully for soil diagnosis owing to its low cost, minimal sample preparation, non-destructive nature, and reliable results. This study aimed at optimizing one of the essential settings during the acquisition of FTIR spectra (viz. Scans number) using the standardized moment distance index (SMDI) as a metric that could trap the fine points of the curve and extract optimal spectral fingerprints of the sample. Furthermore, it can be used successfully to assess the spectra resemblance. The study revealed that beyond 50 scans the similarity of the acquisitions has been remarkably improved. Subsequently, the effect of the number of scans on the predictive ability of partial least squares regression models for the estimation of five selected soil properties (i.e., soil pH in water, soil organic carbon, total nitrogen, cation exchange capacity and Olsen phosphorus) was assessed, and the results showed a general tendency in improving the correlation coefficient (R2) as the number of scans increased from 10 to 80. In contrast, the cross-validation error RMSECV decreased with increasing scan number, reflecting an improvement of the predictive quality of the calibration models with an increasing number of scans.Issam BarraLotfi KhiariStephan M. HaefeleRuben SakrabaniFassil KebedeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Issam Barra Lotfi Khiari Stephan M. Haefele Ruben Sakrabani Fassil Kebede Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy
description	Abstract Vibrational spectroscopy such as Fourier-transform infrared (FTIR), has been used successfully for soil diagnosis owing to its low cost, minimal sample preparation, non-destructive nature, and reliable results. This study aimed at optimizing one of the essential settings during the acquisition of FTIR spectra (viz. Scans number) using the standardized moment distance index (SMDI) as a metric that could trap the fine points of the curve and extract optimal spectral fingerprints of the sample. Furthermore, it can be used successfully to assess the spectra resemblance. The study revealed that beyond 50 scans the similarity of the acquisitions has been remarkably improved. Subsequently, the effect of the number of scans on the predictive ability of partial least squares regression models for the estimation of five selected soil properties (i.e., soil pH in water, soil organic carbon, total nitrogen, cation exchange capacity and Olsen phosphorus) was assessed, and the results showed a general tendency in improving the correlation coefficient (R2) as the number of scans increased from 10 to 80. In contrast, the cross-validation error RMSECV decreased with increasing scan number, reflecting an improvement of the predictive quality of the calibration models with an increasing number of scans.
format	article
author	Issam Barra Lotfi Khiari Stephan M. Haefele Ruben Sakrabani Fassil Kebede
author_facet	Issam Barra Lotfi Khiari Stephan M. Haefele Ruben Sakrabani Fassil Kebede
author_sort	Issam Barra
title	Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy
title_short	Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy
title_full	Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy
title_fullStr	Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy
title_full_unstemmed	Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy
title_sort	optimizing setup of scan number in ftir spectroscopy using the moment distance index and pls regression: application to soil spectroscopy
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/a63280653c3a4e009bd857b9e2224839
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Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy

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