title: Key wavelengths screening using competitive adaptive reweighted sampling method for multivariate calibration.
abstract: By employing the simple but effective principle 'survival of the fittest' on which Darwin's Evolution Theory is based, a novel strategy for selecting an optimal combination of key wavelengths of multi-component spectral data, named competitive adaptive reweighted sampling (CARS), is developed. Key wavelengths are defined as the wavelengths with large absolute coefficients in a multivariate linear regression model, such as partial least squares (PLS). In the present work, the absolute values of regression coefficients of PLS model are used as an index for evaluating the importance of each wavelength. Then, based on the importance level of each wavelength, CARS sequentially selects N subsets of wavelengths from N Monte Carlo (MC) sampling runs in an iterative and competitive manner. In each sampling run, a fixed ratio (e.g. 80%) of samples is first randomly selected to establish a calibration model. Next, based on the regression coefficients, a two-step procedure including exponentially decreasing function (EDF) based enforced wavelength selection and adaptive reweighted sampling (ARS) based competitive wavelength selection is adopted to select the key wavelengths. Finally, cross validation (CV) is applied to choose the subset with the lowest root mean square error of CV (RMSECV). The performance of the proposed procedure is evaluated using one simulated dataset together with one near infrared dataset of two properties. The results reveal an outstanding characteristic of CARS that it can usually locate an optimal combination of some key wavelengths which are interpretable to the chemical property of interest. Additionally, our study shows that better prediction is obtained by CARS when compared to full spectrum PLS modeling, Monte Carlo uninformative variable elimination (MC-UVE) and moving window partial least squares regression (MWPLSR).
authors.affiliation: Research Center of Modernization of Traditional Chinese Medicines, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, PR China.
authors.forename: Hongdong
authors.initials: H
authors.lastname: Li
authors.forename: Yizeng
authors.initials: Y
authors.lastname: Liang
authors.forename: Qingsong
authors.initials: Q
authors.lastname: Xu
authors.forename: Dongsheng
authors.initials: D
authors.lastname: Cao
mesh_terms: D000465:Algorithms; D002138:Calibration; D016018:Least-Squares Analysis; D015233:Models, Statistical; D009010:Monte Carlo Method; D011506:Proteins / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared; D019265:Spectroscopy, Near-Infrared; D013057:Spectrum Analysis / Q000379:methods* / Q000592:standards; D014867:Water / Q000032:analysis; D003313:Zea mays / Q000737:chemistry
chemical_list: D011506:Proteins; D014867:Water