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

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dc.contributor.authorBarra, Issam
dc.contributor.authorKhiari, Lotfi
dc.contributor.authorHaefele, Stephan M.
dc.contributor.authorSakrabani, Ruben
dc.contributor.authorKebede, Fassil
dc.date.accessioned2021-07-07T09:40:27Z
dc.date.available2021-07-07T09:40:27Z
dc.date.issued2021-06-25
dc.description.abstractVibrational 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.en_UK
dc.identifier.citationBarra I, Khiari L, Haefele SM, et al., (2021) Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy. Scientific Reports, Volume 11, 2021, Article number 13358en_UK
dc.identifier.issn2045-2322
dc.identifier.urihttps://doi.org/10.1038/s41598-021-92858-w
dc.identifier.urihttp://dspace.lib.cranfield.ac.uk/handle/1826/16852
dc.language.isoenen_UK
dc.publisherNature Publishing Groupen_UK
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectGreen chemistryen_UK
dc.subjectCheminformaticsen_UK
dc.subjectAnalytical chemistryen_UK
dc.titleOptimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopyen_UK
dc.typeArticleen_UK

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