Multivariate spectroscopy

Univariate and multivariate spectroscopy was applied to the analysis of spironolactone in presence of chlorthalidone [17]. Satisfactory results were obtained by partial least squares regression, with the calibration curve being linear over the range 2.92 -14.6 pg/mL. A kinetic-spectrophotometric method was described for the determination of spironolactone and canrenone in urine that also used a partial least-squares regression method [18]. After the compounds were extracted from urine, the spectra were recorded at 400 - 520 nm for 10 minutes at 30 second intervals. The relative error was less than 5%. 

Rapid Analysis of High-Dimensional Bioprocesses Using Multivariate Spectroscopies and Advanced Chemometrics... 

Exploitation of multivariate spectroscopies in the identification of the geographical origin of olive oils... 

To detect adulteration of wine. Bums et al. (2002) found that the ratios of acetylated to p-coumaroylated conjugates of nine characteristic anthocyanins served as useful parameters to determine grape cultivars for a type of wine. Our laboratory utilized mid-infrared spectroscopy combined with multivariate analysis to provide spectral signature profiles that allowed the chemically based classification of antho-cyanin-containing fruits juices and produced distinctive and reproducible chemical fingerprints, making it possible to discriminate different juices. " This new application of ATR-FTIR to detect adulteration in anthocyanin-containing juices and foods may be an effective and efficient method for manufacturers to assure product quality and authenticity. 

D.M. Haaland, Multivariate Calibration Methods Applied to the Quantitative Analysis of Infrared Spectra, Chapter I in Computer-Enhanced Analytical Spectroscopy, Volume 3", edited by P.C. Jurs. Plenum Press, New York, 1992. 

Irudayaraj, J., Xu, F., and Tewari, J. (2003). Rapid determination of invert cane sugar adulteration in honey using FTIR spectroscopy and multivariate analysis. /. Food Sci. 68, 2040-2045. 

Duarte, A. Barros, P. S. Belton, R. Righelato, M. Spraul, E. Humpfer, A. M. Gil 2002, (High-resolution nuclear magnetic resonance spectroscopy and multivariate analysis for the characterisation of beer),/. Agric. Food Chem. 50, 2475-2481. 

DOSY is a technique that may prove successful in the determination of additives in mixtures [279]. Using different field gradients it is possible to distinguish components in a mixture on the basis of their diffusion coefficients. Morris and Johnson [271] have developed diffusion-ordered 2D NMR experiments for the analysis of mixtures. PFG-NMR can thus be used to identify those components in a mixture that have similar (or overlapping) chemical shifts but different diffusional properties. Multivariate curve resolution (MCR) analysis of DOSY data allows generation of pure spectra of the individual components for identification. The pure spin-echo diffusion decays that are obtained for the individual components may be used to determine the diffusion coefficient/distribution [281]. Mixtures of molecules of very similar sizes can readily be analysed by DOSY. Diffusion-ordered spectroscopy [273,282], which does not require prior separation, is a viable competitor for techniques such as HPLC-NMR that are based on chemical separation. 

Intensified metabolic control, especially in case of diabetes, demands minimal-invasive or non-invasive methods of analytical measurement. For this goal, a method has been developed to measure the blood glucose content in vivo, in direct contact with the skin, by means of diffuse reflection near infrared (NIR) spectroscopy on the basis of multivariate calibration and neural networks (Muller et al. [1997] Fischbacher et al. [1997] Danzer et al. [1998]). Because no patients with any standard blood glucose value are available in principle, a method of indirect calibration has... 

Alternatively, NIR spectroscopy has been applied to relate NIR data to mechanical properties [4], A multivariate data analysis was performed on a series of commercial ethene copolymers with 1-butene and 1-octene. For the density correlation, a coefficient of determination better than 99% was obtained, whereas this was 97.7% for the flexural modulus, and only 85% for the tensile strength. 

Samola and Urleb [15] reported qualitative and quantitative analysis of OTC using near-infrared (NIR) spectroscopy. Multivariate calibration was performed on NIR spectral data using principle component analysis (PCA), PLS-1, and PCR. 

So, overall the chemometrics bridge between the lands of the overly simplistic and severely complex is well under construction one may find at least a single lane open by which to pass. So why another series Well, it is still our labor of love to deal with specific issues that plague ourselves and our colleagues involved in the practice of multivariate qualitative and quantitative spectroscopic calibration. Having collectively worked with hundreds of instrument users over 25 combined years of calibration problems, we are compelled, like bees loaded with pollen, to disseminate the problems, answers, and questions brought about by these experiences. Then what would a series named Chemometrics in Spectroscopy hope to cover which is of interest to the readers of Spectroscopy ... 

Cahn, F. and S. Compton, Multivariate Calibration of Infrared Spectra for Quantitative Analysis Using Designed Experiments , Applied Spectroscopy, 42 865-872 (July, 1988). 

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