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Research here spans a wide range of topics from analytical chemistry to materials science, and from biological chemistry to theoretical chemistry. The specific work in chemical biology and medicinal chemistry, as an example, encompasses pioneering techniques in synthesis, bioinformatics, nucleic acid chemistry, amino acid chemistry, heterocyclic chemistry, biophysical chemistry and NMR spectroscopy.

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Maintenance of a calibration model for near infrared spectrometry by a combined principal component analysis-partial least squares approach

Setarehdan, S. and Soraghan, J.J. and Littlejohn, D. and Sadler, D. (2002) Maintenance of a calibration model for near infrared spectrometry by a combined principal component analysis-partial least squares approach. Analytica Chimica Acta, 452 (1). pp. 35-45. ISSN 0003-2670

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A novel strategy for building and maintaining calibration models has been developed for use when the future boundaries of the sample set are unknown or likely to change. Such a strategy could have an impact on the economics and time required to obtain and maintain a calibration model for routine analysis. The strategy is based on both principal component analysis (PCA) and partial least squares (PLS) multivariate techniques. The principal action of the strategy is to define how ''similar'' a new sample is to the samples currently defining the calibration dataset. This step is performed by residuals analysis, following PCA. If the new sample is considered to have a spectrum ''similar'' to previously available spectra, then the model is assumed able to predict the analyte concentration. Conversely, if the new sample is considered ''dissimilar'', then there is new information in this sample, which is unknown to the calibration model and the new sample is added automatically to the calibration set in order to improve the model. The strategy has been applied to a real industrial dataset provided by BP Amoco Chemicals. The data consists of spectra of 102 sequential samples of a raw material. The strategy produced an accurate calibration model for both target components starting with only the first four samples, and required a further 17 reference measurements to maintain the model for the whole sampling sequence, which was over a 1-year period.