A tutorial on multivariate calibration in atomic spectrometry techniques

Abstract

Coupling multivariate regression methods to atomic spectrometry is an emerging field from which important advantages can be obtained. These include lower workloads, increased laboratory turnarounds, economy, higher efficiency in method development, and relatively simple ways to take account of complex interferences. In this paper four typical regression methods (ordinary multiple linear regression, principal components regression, partial least squares and artificial neural networks) are presented in a practice-oriented way. The main emphasis is placed on explaining their advantages, drawbacks, how to solve the latter and how atomic spectrometry can benefit from multivariate regression. Finally, a retrospective review considering the last sixteen years is made to present practical applications on: flame-, hydride generation-, electrothermalatomic absorption spectrometry; inductively coupled plasma spectrometry and laser-induced breakdown spectrometry.

Laser-Induced Breakdown Spectroscopy (LIBS), Part II: Review of Instrumental and Methodological Approaches to Material Analysis and Applications to Different Fields

“…Three books, 2,,–4 and many reviews and chapters are given first. 5,,–21,,–47 General reviews encompass all aspects of the technique, and the information provided is obviously updated to the period in which they were written: some of the early ones are reported here mainly to show the improvements made in all pertinent aspects of the technique (e.g., lasers, spectrometers, data processing, miniaturization, to cite a few) and to demonstrate how interest in LIBS research and applications has grown during the last years. Reviews focusing on a specific field or application are an indication of the increasing interest of the analytical community in that topic.…”

Plasma spectroscopy + chemometrics: An ideal approach for the spectrochemical analysis of iron phosphate glass samples

“…The implementation of PLS is discussed in our previous work 37 . This method is also explained in various books 27,38 and tutorial article 39 …”

A New Tool Based on the Use of Stable Isotopes and Isotope Pattern Deconvolution (IPD)‐ICP‐MS for Nutritional and Clinical Studies

“…This mathematical approach has been applied to the characterization of complex mass spectra containing molecular fragments with polyisotopic elements, to elucidation of fragmentation pathways for the accurate measurements of isotope ratios from molecular clusters [30], for MS interferences elimination [27,28] and to study species interconversion [27]. In any case, IPD should not be considered as another multivariate calibration technique [31]. In fact, it does not require a calibration set because isotope abundances are independent of concentration.…”