Speciation chemometrics

A. M. Carro, I. Neira, R. Rodil and R. A. Lorenzo, Speciation of mercury compounds by gas chromatography with atomic emission detection. Simultaneous optimisation of a headspace solid-phase microextraction and derivatisation procedure by use of chemometric techniques, Chro-matographia, 56(11/12), 2002, 733-738. 

Speciation of Heavy Metals in River Water Investigated by Chemometric Methods... 

As in various areas of analytical chemistry, there is a growing trend in operational speciation studies to apply chemometric techniques in order to both (1) improve experimental design and (2) gain as much useful information as possible from experimental results. 

G. Capodaglio, G. Scarponi, P. Cescon, Lead speciation in the Antarctic Ocean, Proceedings of the Meeting Electroanalysis and Chemometrics of Speciation in Natural Waters, Liverpool (UK), July, 9-10, 1991, Anal. Proc., 28 (1991), 76-77. 

See also Chemometrics and Statistics Multivariate Ciassification Techniques. Eiementai Speciation Waters, Sediments, and Soiis. Enzymes Overview Enzyme-Based Eiectrodes. Food and Nutritionai Anaiysis Overview Sampie Preparation Additives Pesticide Residues Soft Drinks Coffee, Cocoa, and Tea Aicohoiic Beverages Wine Meat and Meat Products Dairy Products Vegetabies and Legumes Fruits and Fruit Products. lon-Seiective Eiectrodes Oven/iew Giass. pH. Sensors Oven/iew. Sweeteners. Titrimetry Potentiometric. 

In simultaneous determination, some kind of resin or chemometric method (principal component regression) is used for improving the selectivity. For speciation, generally the same wavelength is used for determining different iron species. Sometimes... 

Aqueous CoMo solutions with a Co/Mo ratio of 0.5 containing only H4Co2Moio038 anions were prepared and their speciation with respect to pH was determined by Raman spectroscopy from chemometric methods. It was shown that at molybdenum concentration of 0.8M, H4Co2Moio038 dimers remain the main species up to pH 7. 

Due to the large size of the datasets obtained from such a study (>100 high-resolution chromatorgrams each with 20-40 identified products) it is convenient to employ relatively simple chemometric methodologies such as multivariate statistical analysis to effectively analyze these data [74]. In this study, principle components analysis (PCA) was employed to reduce the dimensionality of the complete pyrolysis dataset and extract significant correlations between sample structure and product speciation. 

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