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Books in Chemometrics

  • Cheminformatics with Python

    • 1st Edition
    • July 1, 2026
    • Zhimin Zhang + 2 more
    • English
    Cheminformatics with Python provides a ground-up, practical introduction that helps reader make effective use of the software. In four parts, including programming, data, methods, and applications, the book provides a brief introduction to Python language and related scientific computing, cheminformatics, machine learning, and deep learning packages and presents a systematic study of the representation of instrumental data, including molecular structures and common chemical databases. The methods section covers analytical signal processing, multivariate calibration, multivariate resolution, classical machine learning, and deep learning methods. Finally, the application section presents case studies of successful applications of cheminformatics in analytical chemistry, metabolomics, drug discovery, and more.A supporting appendix section and the necessary mathematical, statistical, and information theory-related theories are provided, along with practical tips such as code editors and source code management. Online coding materials on GitHub and an individual Jupyter notebook for each chapter further support practical learning. This book will be a great resource for senior undergraduate students, graduate students, post-docs, and professors primarily in the field of computational and analytical chemistry.

  • Spectrophotometry in Food Analysis

    Fundamentals, Applications and Methods
    • 1st Edition
    • June 1, 2026
    • Marco Iammarino
    • English
    Spectrophotometry in Food Analysis: Fundamentals, Applications and Methods is an indispensable resource for anyone involved in food analysis. This comprehensive book offers a detailed exploration of analytical techniques and methodologies pivotal to the food industry. Combining a solid overview of fundamental principles with practical case studies, it guides readers through the intricacies of spectroscopic and spectrophotometric analysis. From instrumentation to laboratory techniques, this book covers all essential aspects, making it a must-read for students, researchers, and professionals aiming to enhance their understanding and application of these techniques.The book is systematically divided into nine sections, beginning with a broad overview of spectrophotometry. It progresses to practical applications in food quality, safety, traceability, and characterization, with specific sections dedicated to Raman, Near-Infrared, and FTIR spectroscopy. Each section is enriched with real-world examples, method validations, and troubleshooting tips, ensuring readers gain a robust understanding of the subject. This book is particularly valuable for chemists, food technologists, and laboratory technicians, but also serves as a useful guide for newcomers and interdisciplinary researchers interested in food analysis.

  • Cheminformatic Modeling and Data Gap Filling for a Green and Sustainable Environment

    • 1st Edition
    • May 1, 2026
    • Kunal Roy + 1 more
    • English
    Cheminformatic Modelling and Data Gap Filling for a Green and Sustainable Environment covers the theory and practices of chemical informatics, focusing on modeling various properties and endpoints related to chemicals for improved chemical management and the design of safer chemicals to promote environmental sustainability.Acros... four sections, this book outlines modeling techniques such as quantitative structure–property relationship (QSPR), read-across, and machine learning for modeling environmental endpoints of chemicals. OECD guidelines are discussed and considered for model development and validation, documentation using the QSAR modeling reporting format (QMRF), and regulatory requirements for result presentation. This book offers full datasets, algorithm information, and real-world case studies for all models, along with worked examples.This book will serve as an essential resource for chemists and environmental scientists working in green and sustainable chemistry, as well as for students and academics at graduate level and above studying cheminformatics. This book will also be of interest to researchers developing new and sustainable chemicals and to decision-makers looking to make industrial processes more sustainable.

  • Comprehensive Chemometrics

    Chemical and Biochemical Data Analysis
    • 2nd Edition
    • May 26, 2020
    • Steven Brown + 2 more
    • English
    Comprehensive Chemometrics, Second Edition, Four Volume Set features expanded and updated coverage, along with new content that covers advances in the field since the previous edition published in 2009. Subject of note include updates in the fields of multidimensional and megavariate data analysis, omics data analysis, big chemical and biochemical data analysis, data fusion and sparse methods. The book follows a similar structure to the previous edition, using the same section titles to frame articles. Many chapters from the previous edition are updated, but there are also many new chapters on the latest developments.

  • Data Fusion Methodology and Applications

    • 1st Edition
    • Volume 31
    • May 11, 2019
    • Marina Cocchi
    • English
    Data Fusion Methodology and Applications explores the data-driven discovery paradigm in science and the need to handle large amounts of diverse data. Drivers of this change include the increased availability and accessibility of hyphenated analytical platforms, imaging techniques, the explosion of omics data, and the development of information technology. As data-driven research deals with an inductive attitude that aims to extract information and build models capable of inferring the underlying phenomena from the data itself, this book explores the challenges and methodologies used to integrate data from multiple sources, analytical platforms, different modalities, and varying timescales.

  • NMR Case Studies

    Data Analysis of Complicated Molecules
    • 1st Edition
    • September 19, 2017
    • Jeffrey H. Simpson
    • English
    NMR Case Studies: Data Analysis of Complicated Molecules provides a detailed discussion of the full logical flow associated with assigning the NMR spectra of complex molecules, also helping readers further develop their NMR spectral assignment skills. The robust case studies present the logic of each assignment, from beginning to end, fully exploring the available range of potential solutions. Readers will gain a better appreciation of various approaches and develop an intuitive sense for when this particular concept should be implemented, thus enhancing their skillsets and providing a host of methodologies potentially amenable to yielding correct assignments. Authored by a scientist with more than 20 years of experience in research and instruction, this book is the ideal reference for anyone in search of application-based content. The book addresses complicated molecules, including corticosteroids, biomolecules, polypeptides, and secondary metabolites.

  • Annual Reports in Computational Chemistry

    • 1st Edition
    • Volume 12
    • September 23, 2016
    • English
    Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

  • Advances in Mathematical Chemistry and Applications: Volume 2

    • 1st Edition
    • January 18, 2016
    • Subhash C. Basak + 2 more
    • English
    Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 2 explores deeper the topics introduced in Volume 1, with numerous additional topics such as topological approaches for classifying fullerene isomers; chemical reaction networks; discrimination of small molecules using topological molecular descriptors; GRANCH methods for the mathematical characterization of DNA, RNA and protein sequences; linear regression methods and Bayesian techniques; in silico toxicity prediction methods; drug design; integration of bioinformatics and systems biology, molecular docking, and molecular dynamics; metalloenzyme models; protein folding models; molecular periodicity; generalized topologies and their applications; and many more.

  • Advances in Mathematical Chemistry and Applications: Volume 1

    • 1st Edition
    • January 18, 2016
    • Subhash C. Basak + 2 more
    • English
    Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more.

  • Frontiers in Computational Chemistry: Volume 2

    Computer Applications for Drug Design and Biomolecular Systems
    • 1st Edition
    • November 24, 2015
    • Zaheer Ul-Haq + 1 more
    • English
    Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more.