Computational Techniques for Analytical Chemistry and Bioanalysis
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.
Computational Techniques for Analytical Chemistry and Bioanalysis, The Royal Society of Chemistry, 2020.
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Chapter 1: Univariate and Multivariate Statistical Approaches to the Analysis and Interpretation of NMR-based Metabolomics Datasets of Increasing Complexityp1-40ByBenita Percival;Benita PercivalLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort University, The GatewayLeicester LE1 9BHUK[email protected]Search for other works by this author on:Miles Gibson;Miles GibsonLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort University, The GatewayLeicester LE1 9BHUK[email protected]Search for other works by this author on:Justine Leenders;Justine LeendersLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort University, The GatewayLeicester LE1 9BHUK[email protected]Search for other works by this author on:Philippe B. Wilson;Philippe B. WilsonSchool of Animal, Rural and Environmental Sciences, Nottingham Trent University, Brackenhurst CampusSouthwellNG25 0QFUKSearch for other works by this author on:Martin GrootveldMartin GrootveldLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort University, The GatewayLeicester LE1 9BHUK[email protected]Search for other works by this author on:
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Chapter 2: Recent Advances in Computational NMR Spectrum Predictionp41-68ByAbril C. Castro;Abril C. CastroHylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of OsloP.O. Box 1033Blindern, 0315 OsloNorway[email protected]Search for other works by this author on:Marcel SwartMarcel SwartInstitut de Química Computacional i Catàlisi (IQCC) & Departament de Química, Universitat de Girona, Campus Montilivi17003 GironaSpain[email protected]ICREAPg. Lluís Companys 2308010 BarcelonaSpainSearch for other works by this author on:
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Chapter 3: Computational Vibrational Spectroscopy: A Contemporary Perspectivep69-124ByDiego J. Alonso de Armiño;Diego J. Alonso de ArmiñoDepartamento de Química Inorgánica, Analítica y Química Física/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. IIBuenos Aires (C1428EHA)Argentina[email protected][email protected]Search for other works by this author on:Mariano C. González Lebrero;Mariano C. González LebreroDepartamento de Química Inorgánica, Analítica y Química Física/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. IIBuenos Aires (C1428EHA)Argentina[email protected][email protected]Search for other works by this author on:Damián A. Scherlis;Damián A. ScherlisDepartamento de Química Inorgánica, Analítica y Química Física/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. IIBuenos Aires (C1428EHA)Argentina[email protected][email protected]Search for other works by this author on:Darío A. EstrinDarío A. EstrinDepartamento de Química Inorgánica, Analítica y Química Física/INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. IIBuenos Aires (C1428EHA)Argentina[email protected][email protected]Search for other works by this author on:
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Chapter 4: Isotope Effects as Analytical Probes: Applications of Computational Theoryp125-154ByPiotr Paneth;Piotr PanethInstitute of Applied Radiation Chemistry, Lodz University of TechnologyZeromskiego 11690-924 LodzPoland[email protected]Search for other works by this author on:Agnieszka Dybala-DefratykaAgnieszka Dybala-DefratykaInstitute of Applied Radiation Chemistry, Lodz University of TechnologyZeromskiego 11690-924 LodzPoland[email protected]Search for other works by this author on:
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Chapter 5: Applications of Computational Intelligence Techniques in Chemical and Biochemical Analysisp155-201ByMiles Gibson;Miles GibsonLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort UniversityThe GatewayLeicester LE8 9BHUKSearch for other works by this author on:Benita Percival;Benita PercivalLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort UniversityThe GatewayLeicester LE8 9BHUKSearch for other works by this author on:Martin Grootveld;Martin GrootveldLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort UniversityThe GatewayLeicester LE8 9BHUKSearch for other works by this author on:Katy Woodason;Katy WoodasonLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort UniversityThe GatewayLeicester LE8 9BHUKSearch for other works by this author on:Justine Leenders;Justine LeendersLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort UniversityThe GatewayLeicester LE8 9BHUKSearch for other works by this author on:Kingsley Nwosu;Kingsley NwosuLeicester School of Pharmacy, Faculty of Health and Life Sciences, De Montfort UniversityThe GatewayLeicester LE8 9BHUKSearch for other works by this author on:Shina Caroline Lynn Kamerlin;Shina Caroline Lynn KamerlinDepartment of Chemistry – BMC, Uppsala UniversityBMC Box 576S-751 23 UppsalaSwedenSearch for other works by this author on:Philippe B. WilsonPhilippe B. WilsonSchool of Animal, Rural and Environmental Sciences, Nottingham Trent UniversityBrackenhurst Campus, Brackenhurst Lane, SouthwellNottinghamshireNG25 0QFUK[email protected]Search for other works by this author on:
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Chapter 6: Computational Spectroscopy and Photophysics in Complex Biological Systems: Towards an In Silico Photobiologyp202-246ByAntonio Francés-Monerris;Antonio Francés-MonerrisDepartament de Química Física, C/Dr. Moliner 5046100BurjassotSpainSearch for other works by this author on:Marco Marazzi;Marco MarazziUniversidad de Alcalá, Departamento de Química Analítica, Química Física e Ingeniería QuímicaE-28871Alcalá de HenaresSpainUniversidad de Alcalá, Chemical Research Institute “Andrés M. del Río” (IQAR)E-28871Alcalá de HenaresSpainSearch for other works by this author on:Antonio MonariAntonio MonariSearch for other works by this author on:
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Chapter 7: Bridging the Gap Between Atomistic Molecular Dynamics Simulations and Wet-lab Experimental Techniques: Applications to Membrane Proteinsp247-286ByLucie DelemotteLucie DelemotteDepartment of Applied Physics, Science for Life Laboratory, KTH Royal Institute of TechnologyStockholmSweden[email protected]Search for other works by this author on:
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Chapter 8: Solid State Chemistry: Computational Chemical Analysis for Materials Sciencep287-334ByEstelina Lora da Silva;Estelina Lora da SilvaFIMUP, Departamento de Física e Astronomia da Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 6874169-007 PortoPortugalInstituto de Diseño para la Fabricación y Producción Automatizada, and MALTA Consolider Team, Universitat Politècnica de ValènciaCamí de Vera s/n46022 ValènciaSpainSearch for other works by this author on:Sandra Galmarini;Sandra GalmariniEmpa Materials Science and TechnologyDubendorfZHSwitzerlandSearch for other works by this author on:Lionel Maurizi;Lionel MauriziLaboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS – Université Bourgogne Franche-ComtéBP 47870F-21078 Dijon cedexFranceSearch for other works by this author on:Mario Jorge Cesar dos Santos;Mario Jorge Cesar dos SantosInstituto de Diseño para la Fabricación y Producción Automatizada, and MALTA Consolider Team, Universitat Politècnica de ValènciaCamí de Vera s/n46022 ValènciaSpainSearch for other works by this author on:Tao Yang;Tao YangCollege of New Materials and New Energies, Shenzhen Technology UniversityShenzhen, 518118ChinaSearch for other works by this author on:David J. Cooke;David J. CookeDepartment of Chemical Sciences, School of Applied Sciences, University of HuddersfieldQueensgateHuddersfield HD1 3DHUnited Kingdom[email protected]Search for other works by this author on:Marco MolinariMarco MolinariDepartment of Chemical Sciences, School of Applied Sciences, University of HuddersfieldQueensgateHuddersfield HD1 3DHUnited Kingdom[email protected]Search for other works by this author on:
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Chapter 9: Electron Spin Resonance for the Detection of Paramagnetic Species: From Fundamentals to Computational Methods for Simulation and Interpretationp335-361ByInocencio Martín;Inocencio MartínUniversita de la LagunaCalle Padre Herrera, s/n38200 San Cristóbal de La LagunaSanta Cruz de TenerifeSpainSearch for other works by this author on:Leo Martin;Leo MartinUniversita de la LagunaCalle Padre Herrera, s/n38200 San Cristóbal de La LagunaSanta Cruz de TenerifeSpainSearch for other works by this author on:Anwesha Das;Anwesha DasFaculty of Health and Life Sciences, De Montfort UniversityThe GatewayLeicesterLE1 9BHUKSearch for other works by this author on:Martin Grootveld;Martin GrootveldFaculty of Health and Life Sciences, De Montfort UniversityThe GatewayLeicesterLE1 9BHUKSearch for other works by this author on:Valentin Radu;Valentin RaduOptics and Photonics Research Group, Faculty of Engineering, University Park, University of NottinghamNottinghamNG7 2RDUKSearch for other works by this author on:Melissa L. Mather;Melissa L. MatherOptics and Photonics Research Group, Faculty of Engineering, University Park, University of NottinghamNottinghamNG7 2RDUKSearch for other works by this author on:Philippe B. WilsonPhilippe B. WilsonSchool of Animal, Rural and Environmental Sciences, Nottingham Trent UniversityBrackenhurst Campus, Brackenhurst LaneSouthwellNottinghamshireNG25 0QFUK[email protected]Search for other works by this author on:
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