Classification tools in chemistry. Part 1: linear models. PLS-DA

被引：979
作者：
Ballabio, Davide [1 ]
Consonni, Viviana [1 ]
机构：
[1] Univ Milano Bicocca, Dept Earth & Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, Italy
来源：
ANALYTICAL METHODS | 2013年 / 5卷 / 16期
关键词：
PARTIAL LEAST-SQUARES; DESIGN;
D O I：
10.1039/c3ay40582f
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
The common steps to calibrate and validate classification models based on partial least squares discriminant analysis are discussed in the present tutorial. All issues to be evaluated during model training and validation are introduced and explained using a chemical dataset, composed of toxic and non-toxic sediment samples. The analysis was carried out with MATLAB routines, which are available in the ESI dagger of this tutorial, together with the dataset and a detailed list of all MATLAB instructions used for the analysis.
引用
收藏
页码：3790 / 3798
页数：9
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