title: Linear model correction: A method for transferring a near-infrared multivariate calibration model without standard samples.
abstract: Calibration 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. For most of calibration transfer methods, standard samples are necessary to construct the transfer model using the spectra of the samples measured on two instruments, named as master and slave instrument, respectively. In this work, a method named as linear model correction (LMC) is proposed for calibration transfer without standard samples. The method is based on the fact that, for the samples with similar physical and chemical properties, the spectra measured on different instruments are linearly correlated. The fact makes the coefficients of the linear models constructed by the spectra measured on different instruments are similar in profile. Therefore, by using the constrained optimization method, the coefficients of the master model can be transferred into that of the slave model with a few spectra measured on slave instrument. Two NIR datasets of corn and plant leaf samples measured with different instruments are used to test the performance of the method. The results show that, for both the datasets, the spectra can be correctly predicted using the transferred partial least squares (PLS) models. Because standard samples are not necessary in the method, it may be more useful in practical uses.
authors.affiliation: Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Liu
authors.affiliation: Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China.
authors.forename: Wensheng
authors.initials: W
authors.lastname: Cai
authors.affiliation: Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, China; Tianjin Key Laboratory of Biosensing and Molecular Recognition, Tianjin 300071, China; State Key Laboratory of Medicinal Chemical Biology, Tianjin 300071, China; Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China. Electronic address: xshao@nankai.edu.cn.
authors.forename: Xueguang
authors.initials: X
authors.lastname: Shao
keywords: Calibration transfer; Linear model correction; Multivariate calibration; Near-infrared spectroscopy; Partial least squares