Chemometrics applications

R. G. Brereton, Chemometrics Applications of Mathematics and Statistics to Taboratory Systems, E. Horwood, New York, 1990. 

A. Singh, Outliers and robust procedures in some chemometric applications. Chemom. Intell. Lab. Syst., 33 (1996) 75-100. 

McGovern, A. C. Ernill, R. Kara, B. V. Kell, D. B. Goodacre, R. Rapid analysis of the expression of heterologous proteins in Escherichia coli using pyrolysis mass spectrometry and Fourier transform infrared spectroscopy with chemometrics Application to a2- interferon production. J. Biotechnol. 1999, 72,157-167. 

In the earlier time of chemometrics until about 1990, a number of books have been published that may be rather of historical interest. Chemometrics—Applications of Mathematics and Statistics to Laboratory Systems (Brereton 1990), Chemical Applications of Pattern Recognition (Jurs and Isenhour 1975), Factor Analysis in... 

As stated previously, the focus of this review is the truly on-line application of NMR in an industrial manufacturing facility. There are many papers in the literature describing chemometric applications of laboratory NMR data to produce chemometric relationships between NMR data and physical/chemical properties These applications will not be discussed in detail here but are noteworthy as the approaches described can... 

Unfortunately, accessibility does not necessarily lead to effective deployment in practical applications. Despite the voluminous publications on chemometrics applications, there was a noticeable time lag between these and the mass deployment of effective process analytical chemometrics applications in the field. 1 propose that this time lag was caused by several factors ... 

At the same time, there are many effective chemometrics applications in PAT across a wide range of industries, although relatively few of them are published (for example, see references [15-19]). Nonetheless, these provide the driving force for analytical scientists and engineers to push for new applications in industry. 

In any chemometrics application, there are two critical attributes of calibration data that are desired ... 

I venture to say that the majority of practical chemometrics applications in analytical chemistry are in the area of instrument specialization. The need to improve specificity of an analyzer depends on both the analytical technology and the application. For example, chemometrics is often applied to near-infrared (NIR) spectroscopy, due to the fact that the information in NIR spectra is generally non-specific for most applications. Chemometrics may not be critical for most ICP atomic emission or mass spectrometry applications because these techniques provide sufficient selectivity for most applications. On the other hand, there are some NIR applications that do not require chemometrics (e.g. many water analysis applications), and some ICP and mass spectrometry applications are likely where chemometrics is needed to provide sufficient selectivity. 

Unfortunately, it is this writer s opinion that, considering the voluminous publications on chemometrics applications, the number of actual effective process analytical chemometrics applications in the field is much less than expected. Part of this is due to the overselling of chemometrics during its boom period, when personal computers (PCs) made these tools available to anyone who could purchase the software, even those who did not understand the methods. This resulted in misuse, failed applications, and a bad taste with many project managers (who tend to have long memories...). Part of the problem might also be due to the lack of adequate software tools to develop and safely implement chemometric models in a process analytical environment. Finally, some of the shortfall might simply be due to lack of qualified resources to develop and maintain chemometrics-based analytical methods in the field. 

In any chemometrics application, it is critical to obtain calibration samples that are both sufficiently relevant and sufficiently representative of the samples that the model will be applied to. Furthermore, for quantitative applications, the reference concentrations of the calibration samples must also be accurate and precise enough to result in a model that performs within desired specifications. In PAC, it is often difficult to obtain calibration samples that are both highly relevant and very accurate. For extracted process samples,... 

Adams, M.J. Chemometrics in Analytical Spectroscopy, Royal Society of Chemistry, Cambridge, 1995 Adler, B. Computerchemie - eine Einfuhrung, Deutscher Verlag fur Grundstoffindustrie, Leipzig, 1986 Aitchison, J. The Statistical Analysis of Compositional Data, Chapman and Hall, London, 1986 Armanino, C. (Ed.) Chemometrics and Species Identification, Topics in Current Chemistry, Vol. 141, Springer, Berlin, Heidelberg, New York, London, Paris, Tokyo, 1987 Brereton, R.G. Chemometrics. Applications of Mathematics and Statistics to Laboratory Systems, Ellis Horwood, Chichester, 1990... 

Many other important application areas of chemometrics have been the subject of reviews and are too numerous to list here. A sampling of reviews in this category illustrates the breadth and diversity of chemometrics application areas. A review of applications in smart sensors [54] describes how chemometrics is an important enabling technology for the development of smart and reliable sensor systems. A review of environmental forensics [55] describes how numerical methods are critical in the process of identifying the chemical fingerprints of complex contaminant sources in environmental systems. Often, multiple sources are present at different geographic sites. By use of appropriate chemometric methods, these mixtures of different sources can be mathematically resolved to identify them and map their temporal and spatial distributions. 

Geladi, P. and Dabakk, E., An overview of chemometrics applications in near infrared spectrometry, J. Near Infrared Spectrosc., 3, 119-132, 1995. 

Brereton, R.G. (1990). Chemometrics applications of mathematics and statistics to laboratory system. Eltis Horwood Limited, Chichester, England. 

Chemometrics Application (ff Mathematics and Statistics to Laboratory Systems Ellis Horwood, New York 1990. 

In many cases analysis by GC involves quite significant peak calibration and identification, only to be followed by extensive peak summing and averaging. Thus, GC is not the technique of choice for such tasks as predicting octane numbers. More often, spectroscopic techniques are correlated through sophisticated statistical treatment known broadly as chemometrics. Applications of near- and mid-IR... 

A wide range of samples have been analyzed using complex formation with chromogenic reagents, micellar media, and catalytic reactions, among others, such as pharmaceutical, biological, and environmental samples, alloys, and industrial effluents. In addition, there are some chemometric applications, mainly those involving multivariate calibration. 

CHEMOMETRIC APPLICATIONS OF NAIVE BAYESIAN MODELS IN DRUG DISCOVERY ... 

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