Computational Techniques for Analytical Chemistry and Bioanalysis
Chapter 5: Applications of Computational Intelligence Techniques in Chemical and Biochemical Analysis
Published:08 Dec 2020
Special Collection: 2020 ebook collection
M. Gibson, B. Percival, M. Grootveld, K. Woodason, J. Leenders, K. Nwosu, ... P. B. Wilson, in Computational Techniques for Analytical Chemistry and Bioanalysis, ed. P. B. Wilson and M. Grootveld, The Royal Society of Chemistry, 2020, ch. 5, pp. 155-201.
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This chapter provides an overview of AI methods as applied to selected areas of analytical chemistry and bioanalysis. We first present a brief historical perspective prior to discussing the applications of ML in chemistry, developing this to neural networks, swarm optimisation methods and additional data treatment and analysis methodologies. We present component analysis techniques and random forest with examples from the literature and offer a perspective on the future of such applications, with advances in computing power and quantum computing methodologies.