Water as a Probe for Standardization of Near-Infrared Spectra by Mutual–Individual Factor Analysis
The standardization of near-infrared (NIR) spectra is essential in practical applications, because various instruments are generally employed. However, standardization is challenging due to numerous perturbations, such as the instruments, testing environments, and sample compositions. In order to ex...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-09-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/18/6069 |
| _version_ | 1797484265229778944 |
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| author | Xiaoyu Cui |
| author_facet | Xiaoyu Cui |
| author_sort | Xiaoyu Cui |
| collection | DOAJ |
| description | The standardization of near-infrared (NIR) spectra is essential in practical applications, because various instruments are generally employed. However, standardization is challenging due to numerous perturbations, such as the instruments, testing environments, and sample compositions. In order to explain the spectral changes caused by the various perturbations, a two-step standardization technique was presented in this work called mutual–individual factor analysis (MIFA). Taking advantage of the sensitivity of a water probe to perturbations, the spectral information from a water spectral region was gradually divided into mutual and individual parts. With aquaphotomics expertise, it can be found that the mutual part described the overall spectral features among instruments, whereas the individual part depicted the difference of component structural changes in the sample caused by operation and the measurement conditions. Furthermore, the spectral difference was adjusted by the coefficients in both parts. The effectiveness of the method was assessed by using two NIR datasets of corn and wheat, respectively. The results showed that the standardized spectra can be successfully predicted by using the partial least squares (PLS) models developed with the spectra from the reference instrument. Consequently, the MIFA offers a viable solution to standardize the spectra obtained from several instruments when measurements are affected by multiple factors. |
| first_indexed | 2024-03-09T23:00:01Z |
| format | Article |
| id | doaj.art-63b04259be054cb698baa731ec0befbb |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T23:00:01Z |
| publishDate | 2022-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-63b04259be054cb698baa731ec0befbb2023-11-23T18:03:45ZengMDPI AGMolecules1420-30492022-09-012718606910.3390/molecules27186069Water as a Probe for Standardization of Near-Infrared Spectra by Mutual–Individual Factor AnalysisXiaoyu Cui0BIC-ESAT and SKL-ESPC, College of Environmental Sciences and Engineering, Peking University, Beijing 100871, ChinaThe standardization of near-infrared (NIR) spectra is essential in practical applications, because various instruments are generally employed. However, standardization is challenging due to numerous perturbations, such as the instruments, testing environments, and sample compositions. In order to explain the spectral changes caused by the various perturbations, a two-step standardization technique was presented in this work called mutual–individual factor analysis (MIFA). Taking advantage of the sensitivity of a water probe to perturbations, the spectral information from a water spectral region was gradually divided into mutual and individual parts. With aquaphotomics expertise, it can be found that the mutual part described the overall spectral features among instruments, whereas the individual part depicted the difference of component structural changes in the sample caused by operation and the measurement conditions. Furthermore, the spectral difference was adjusted by the coefficients in both parts. The effectiveness of the method was assessed by using two NIR datasets of corn and wheat, respectively. The results showed that the standardized spectra can be successfully predicted by using the partial least squares (PLS) models developed with the spectra from the reference instrument. Consequently, the MIFA offers a viable solution to standardize the spectra obtained from several instruments when measurements are affected by multiple factors.https://www.mdpi.com/1420-3049/27/18/6069water probemutual–individual factor analysiscalibration transferaquaphotomicsnear infrared spectroscopy |
| spellingShingle | Xiaoyu Cui Water as a Probe for Standardization of Near-Infrared Spectra by Mutual–Individual Factor Analysis Molecules water probe mutual–individual factor analysis calibration transfer aquaphotomics near infrared spectroscopy |
| title | Water as a Probe for Standardization of Near-Infrared Spectra by Mutual–Individual Factor Analysis |
| title_full | Water as a Probe for Standardization of Near-Infrared Spectra by Mutual–Individual Factor Analysis |
| title_fullStr | Water as a Probe for Standardization of Near-Infrared Spectra by Mutual–Individual Factor Analysis |
| title_full_unstemmed | Water as a Probe for Standardization of Near-Infrared Spectra by Mutual–Individual Factor Analysis |
| title_short | Water as a Probe for Standardization of Near-Infrared Spectra by Mutual–Individual Factor Analysis |
| title_sort | water as a probe for standardization of near infrared spectra by mutual individual factor analysis |
| topic | water probe mutual–individual factor analysis calibration transfer aquaphotomics near infrared spectroscopy |
| url | https://www.mdpi.com/1420-3049/27/18/6069 |
| work_keys_str_mv | AT xiaoyucui waterasaprobeforstandardizationofnearinfraredspectrabymutualindividualfactoranalysis |