title: Standardization of near infrared spectra measured on multi-instrument.
abstract: Calibration model transfer is essential for practical applications of near infrared (NIR) spectroscopy because the measurements of the spectra may be performed on different instruments and the difference between the instruments must be corrected. An approach for calibration transfer based on alternating trilinear decomposition (ATLD) algorithm is proposed in this work. From the three-way spectral matrix measured on different instruments, the relative intensity of concentration, spectrum and instrument is obtained using trilinear decomposition. Because the relative intensity of instrument is a reflection of the spectral difference between instruments, the spectra measured on different instruments can be standardized by a correction of the coefficients in the relative intensity. Two NIR datasets of corn and tobacco leaf samples measured with three instruments are used to test the performance of the method. The results show that, for both the datasets, the spectra measured on one instrument can be correctly predicted using the partial least squares (PLS) models built with the spectra measured on the other instruments.
authors: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, and Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China. Electronic address: sindorei2009@mail.nankai.edu.cn.
authors: Yan
authors: Y
authors: Liu
authors: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, and Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China. Electronic address: wscai@nankai.edu.cn.
authors: Wensheng
authors: W
authors: Cai
authors: Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), State Key Laboratory of Medicinal Chemical Biology, and Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China. Electronic address: xshao@nankai.edu.cn.
authors: Xueguang
authors: X
authors: Shao
mesh_terms: D000465:Algorithms; D002138:Calibration; D016018:Least-Squares Analysis; D015203:Reproducibility of Results; D019265:Spectroscopy, Near-Infrared / Q000295:instrumentation / Q000379:methods* / Q000592:standards*
keywords: Calibration transfer; Multivariate calibration; Multivariate standardization; Near-infrared spectroscopy; Partial least squares