Department of Analytical Chemistry, University of Torino, Via Giuria 5, 10125 Torino, Italy.
Anal Chim Acta. 2011 Mar 4;688(2):104-21. doi: 10.1016/j.aca.2010.12.020. Epub 2011 Jan 6.
Element mobility and availability in natural solid matrices can be studied with single and sequential extraction procedures; such procedures provide reliable and useful information only if the experiments are correctly planned and executed and the results are properly interpreted. Chemometrics can be a valuable tool for these aims, especially taking into account the large amounts of data generated with extraction essays and the complexity of the processes under investigation. This review deals with the application of chemometrics in research studies involving single and sequential extractions on soils or sediments, for several purposes: the development and optimization of the extraction conditions, the calculation of element fractionation, the visual illustration of the experimental results, the acquisition of different areas of information, including relationships among variables, similarities and differences among samples, causes of the observed behaviour (e.g. source identification), risk assessment, models and predictions of future events. In Part I of the review, following an overview on extraction procedures, the applications of univariate and bivariate chemometric methods are reported; then the principles of multivariate techniques for pattern recognition based on variable reduction, their applications and the main findings obtained are addressed.
自然固体基质中元素的迁移性和有效性可以通过单项和连续提取程序进行研究；只有正确规划和执行实验，并对结果进行适当解释，这些程序才能提供可靠且有用的信息。化学计量学可以成为实现这些目标的一个有价值的工具，特别是考虑到提取论文中产生的大量数据和研究中过程的复杂性。本文综述了化学计量学在涉及土壤或沉积物单项和连续提取的研究中的应用，其目的有多种，包括：提取条件的开发和优化、元素分馏的计算、实验结果的直观表示、获取不同信息领域，包括变量之间的关系、样本之间的相似性和差异性、观察到的行为的原因（例如，来源识别）、风险评估、模型和对未来事件的预测。在综述的第一部分中，在概述了提取程序之后，报告了单变量和双变量化学计量方法的应用；然后介绍了基于变量减少的多元技术模式识别的原理、它们的应用和获得的主要发现。
