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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2021-06-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-92858-w |
| _version_ | 1828975302384025600 |
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| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-14T14:18:50Z |
| format | Article |
| id | doaj.art-a63280653c3a4e009bd857b9e2224839 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-14T14:18:50Z |
| publishDate | 2021-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-a63280653c3a4e009bd857b9e22248392022-12-21T22:58:09ZengNature PortfolioScientific Reports2045-23222021-06-011111910.1038/s41598-021-92858-wOptimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopyIssam Barra0Lotfi Khiari1Stephan M. Haefele2Ruben Sakrabani3Fassil Kebede4Center of Excellence in Soil and Fertilizer Research in Africa (CESFRA), AgroBioSciences, Mohammed VI Polytechnic University (UM6P)Center of Excellence in Soil and Fertilizer Research in Africa (CESFRA), AgroBioSciences, Mohammed VI Polytechnic University (UM6P)Department of Sustainable Agriculture Sciences, Rothamsted ResearchSchool of Water, Energy and Environment, Cranfield UniversityCenter of Excellence in Soil and Fertilizer Research in Africa (CESFRA), AgroBioSciences, Mohammed VI Polytechnic University (UM6P)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.https://doi.org/10.1038/s41598-021-92858-w |
| spellingShingle | 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 Scientific Reports |
| title | 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_short | 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 |
| url | https://doi.org/10.1038/s41598-021-92858-w |
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