As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data. Indeed, it is now possible to simulate spectral data to an excellent level of accuracy, allowing chemists and biologists access to robust and reliable analytical methodologies both experimentally and theoretically. This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory. Computational approaches provide additional depth to biochemical problems, as well as offering alternative explanations to atomic scale phenomena. Highlighting the innovative and wide-ranging breakthroughs made by leaders in computational spectrum prediction and the application of computational methodologies to analytical science, this book is for graduates and postgraduate researchers showing how computational analytical methods have become accessible across disciplines. Contributed chapters originate from a group of internationally-recognised leaders in the field, each applying computational techniques to develop our understanding of and supplement the data obtained from experimental analytical science.

Multivariate analysis of the multi-component analytical profiles of carefully collected biofluid and/or tissue biopsy specimens can provide a 'fingerprint' of their biomolecular/metabolic status. Therefore, if applied correctly, valuable information regarding disease indicators, disease strata and sub-strata and disease activities can be obtained.

This exemplary new book highlights applications of these techniques in the areas of drug therapy and toxicology, cancer, obesity and diabetes, as well as outlining applications to cardiovascular, infectious, inflammatory and oral diseases in detail. The book gives particular reference to cautionary measures that must be applied to the diagnosis and classification of these conditions or physiological criteria. Comprehensively covering a wide range of topics, of particular interest is the focus on experimental design and 'rights and wrongs' of the techniques commonly applied by researchers, and the very recent development of powerful 'Pattern Recognition' techniques.

The book provides a detailed introduction to the area, applications and common pitfalls of the techniques discussed before moving into detailed coverage of specific disease areas, each highlighted in individual chapters. This title will provide an invaluable resource to Medicinal chemists, Biochemists and toxicologists working in industry and academia.