Replacement Orthogonal Wavelengths Selection as a new method for multivariate calibration in spectroscopy
Wavelength selection is a critical step in multivariate calibration. Variable selection methods are used to find the most relevant variables, leading to improved prediction accuracy, while simplifying both the built models and their interpretation. In addition, different spectrophotometer designs an...
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Elsevier Inc.
2019
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 14480caa a22010217a 4500 | ||
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| 001 | PAPER-25657 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518205745.0 | ||
| 008 | 190410s2019 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85057588353 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a MICJA | ||
| 100 | 1 | |a Goodarzi, M. | |
| 245 | 1 | 0 | |a Replacement Orthogonal Wavelengths Selection as a new method for multivariate calibration in spectroscopy |
| 260 | |b Elsevier Inc. |c 2019 | ||
| 270 | 1 | 0 | |m Fioressi, S.E.; Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Argentina; email: sfioressi@yahoo.com |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a Wavelength selection is a critical step in multivariate calibration. Variable selection methods are used to find the most relevant variables, leading to improved prediction accuracy, while simplifying both the built models and their interpretation. In addition, different spectrophotometer designs and measurement principles result in non-destructive technologies applied in many fields, such as agriculture, food chemistry and pharmaceutics. However, an on-chip or portable device does not allow acquiring data from a large number of wavelengths. Therefore, the most informative combination of a limited number of variables should be selected. The Replacement Orthogonal Wavelengths Selection (ROWS) method is described here as a new method. This algorithm aims at selecting as few wavelengths as possible, while keeping or improving the prediction performance of the model, compared to when no variable selection is applied. The ROWS is applied to several near infrared spectroscopic data sets leading to improved analytical figures of merits upon wavelength selection in comparison to a built PLS model using entire spectral range. The performance of the ROWS-MLR method was compared to the FCAM-PLS method. The resulting models are not significantly different from those of FCAM-PLS; however, it involves a significantly smaller amount of variables. © 2018 |l eng | |
| 536 | |a Detalles de la financiación: Ministerio de Ciencia, Tecnología e Innovación Productiva | ||
| 536 | |a Detalles de la financiación: National Council for Scientific Research | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, PIP11220130100311 | ||
| 536 | |a Detalles de la financiación: PRD acknowledges the financial support from the National Research Council of Argentina ( CONICET ) PIP11220130100311 project and to Ministerio de Ciencia, Tecnología e Innovación Productiva for the electronic library facilities. DEB, SEF, and PRD are members of the scientific researcher career of CONICET. | ||
| 593 | |a Department of Biochemistry, University of Texas Southwestern Medical Center, Dallas, TX 75390, United States | ||
| 593 | |a Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, C1426BMJ, Argentina | ||
| 593 | |a Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, C.C. 16, Sucursal 4, La Plata, 1900, Argentina | ||
| 690 | 1 | 0 | |a FCAM-PLS |
| 690 | 1 | 0 | |a NEAR-INFRARED SPECTROSCOPY |
| 690 | 1 | 0 | |a ORTHOGONALIZATION |
| 690 | 1 | 0 | |a REPLACEMENT METHOD |
| 690 | 1 | 0 | |a ROWS-MLR |
| 700 | 1 | |a Bacelo, D.E. | |
| 700 | 1 | |a Fioressi, S.E. | |
| 700 | 1 | |a Duchowicz, P.R. | |
| 773 | 0 | |d Elsevier Inc., 2019 |g v. 145 |h pp. 872-882 |p Microchem. J. |x 0026265X |w (AR-BaUEN)CENRE-2274 |t Microchemical Journal | |
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