化学计量学
主成分分析
偏最小二乘回归
计算机科学
OPL公司
数据挖掘
人工智能
模式识别(心理学)
机器学习
化学
分子
氢键
有机化学
作者
Johan Trygg,Elaine Holmes,Torbjörn Lundstedt
摘要
We provide an overview of how the underlying philosophy of chemometrics is integrated throughout metabonomic studies. Four steps are demonstrated: (1) definition of the aim, (2) selection of objects, (3) sample preparation and characterization, and (4) evaluation of the collected data. This includes the tools applied for linear modeling, for example, Statistical Experimental Design (SED), Principal Component Analysis (PCA), Partial least-squares (PLS), Orthogonal-PLS (OPLS), and dynamic extensions thereof. This is illustrated by examples from the literature.
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