期刊
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
卷 151, 期 -, 页码 89-94出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemolab.2015.12.006
关键词
Outlier detection; Monte-Carlo sampling; Partial least squares regression; Multivariate calibration
类别
资金
- Project of National Science & Technology Pillar Plan [2012BAK08B03]
- National Major Project for Agro-product Quality & Safety Risk Assessment [GJFP2015007]
- National Natural Science Foundation of China [21205118]
- earmarked fund for China Agriculture research system [CARS-13]
Highly predictive multivariate calibration model depends on samples in training set. In this study, we introduced an outlier detection method and developed its improvement for shorter run time. Improved Monte-Carlo outlier detection (IMCOD) was proposed to establish cross-prediction models for determining normal samples, which were subsequently used to analyze the distribution of prediction errors for all of dubious samples together. Four real datasets were employed to illustrate and validate the performance of IMCOD. After sample selection for training set of NIR of soy flour samples, the Root Mean Square Error of Prediction (RMSEP) of PIS model decreased from 1.4811 to 0.7650. This method benefits the establishment of a good model for QSAR and NIR datasets. (C) 2015 Elsevier B.V. All rights reserved.
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