Computational Techniques for Analytical Chemistry and Bioanalysis

✍ Scribed by Philippe B. Wilson (editor), Martin Grootveld (editor)

• Publisher: Royal Society of Chemistry
• Year: 2020
• Tongue: English
• Leaves: 382
• Series: Theoretical and Computational Chemistry 20
• Category: Library

✦ Synopsis

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 chemist 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.

✦ Table of Contents

Dedication
Preface
Contents
1 Univariate and Multivariate Statistical Approaches to the Analysis and Interpretation of NMR-based Metabolomics Datasets of Increasing Complexity • Benita Percival, Miles Gibson, Justine Leenders, Philippe B. Wilson and Martin Grootveld
2 Recent Advances in Computational NMR Spectrum Prediction • Abril C. Castro and Marcel Swart
3 Computational Vibrational Spectroscopy: A Contemporary Perspective • Diego J. Alonso de Armiño, Mariano C. González Lebrero, Damián A. Scherlis and Darío A. Estrin
4 Isotope Effects as Analytical Probes: Applications of Computational Theory • Piotr Paneth and Agnieszka Dybala-Defratyka
5 Applications of Computational Intelligence Techniques in Chemical and Biochemical Analysis • Miles Gibson, Benita Percival, Martin Grootveld, Katy Woodason, Justine Leenders, Kingsley Nwosu, Shina Caroline Lynn Kamerlin and Philippe B. Wilson
6 Computational Spectroscopy and Photophysics in Complex Biological Systems: Towards an In Silico Photobiology • Antonio Francés-Monerris, Marco Marazzi, Vanessa Besancenot, Stéphanie Grandemange, Xavier Assfeld and Antonio Monari
7 Bridging the Gap Between Atomistic Molecular Dynamics Simulations and Wet-lab Experimental Techniques: Applications to Membrane Proteins • Lucie Delemotte
8 Solid State Chemistry: Computational Chemical Analysis for Materials Science • Estelina Lora da Silva, Sandra Galmarini, Lionel Maurizi, Mario Jorge Cesar dos Santos, Tao Yang, David J. Cooke and Marco Molinari
9 Electron Spin Resonance for the Detection of Paramagnetic Species: From Fundamentals to Computational Methods for Simulation and Interpretation • Inocencio Martín, Leo Martin, Anwesha Das, Martin Grootveld, Valentin Radu, Melissa L. Mather and Philippe B. Wilson
Subject Index