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

A - Papers appearing in refereed journals

Barra, I., Khiari, L., Haefele, S. M., Sakrabani, R. and Kebede, F. 2021. Optimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy. Scientific Reports. 11, p. 13358. https://doi.org/10.1038/s41598-021-92858-w

AuthorsBarra, I., Khiari, L., Haefele, S. M., Sakrabani, R. and Kebede, F.
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 fne points of the curve and extract optimal spectral fngerprints 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 fve 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 coefcient (R2) as the number of scans increased from 10 to 80. In contrast, the cross-validation error RMSECV decreased with increasing scan number, refecting animprovement of the predictive quality of the calibration models with an increasing number of scans.

Year of Publication2021
JournalScientific Reports
Journal citation11, p. 13358
Digital Object Identifier (DOI)https://doi.org/10.1038/s41598-021-92858-w
Open accessPublished as ‘gold’ (paid) open access
FunderBiotechnology and Biological Sciences Research Council
Funder project or codeS2N - Soil to Nutrition [ISPG]
Publisher's version
Output statusPublished
Publication dates
Online25 Jun 2021
Publication process dates
Accepted16 Jun 2021
PublisherNature Publishing Group
ISSN2045-2322

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