Overview
- Nominated as an outstanding PhD thesis by the University of Strathclyde
- Demonstrates the value of combined experimental and computational approaches for a better understanding of the key factors underpinning solid-state structures and diversity in four pharmaceutical compounds
- Details an effective methodology for high-throughput crystallization and analysis for solid-state form screening using 48/96 multi-well plates and Raman spectroscopy
- Reports for the first time on the prediction of crystallizability using the random forest statistical modelling technique
- Includes supplementary material: sn.pub/extras
Part of the book series: Springer Theses (Springer Theses)
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Table of contents (8 chapters)
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Front Matter
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Back Matter
Keywords
About this book
This thesis investigates a range of experimental and computational approaches for the discovery of solid forms. Furthermore, we gain, as readers, a better understanding of the key factors underpinning solid-structure and diversity. A major part of this thesis highlights experimental work carried out on two structurally very similar compounds. Another important section involves looking at the influence of small changes in structure and substituents on solid-structure and diversity using computational tools including crystal structure prediction, PIXEL calculations, Xpac, Mercury and statistical modeling tools. In addition, the author presents a fast validated method for solid-state form screening using Raman microscopy on multi-well plates to explore the experimental crystallization space. This thesis illustrates an inexpensive, practical and accurate way to predict the crystallizability of organic compounds based on molecular structure alone, and additionally highlights the molecular factors that inhibit or promote crystallization.
Authors and Affiliations
Bibliographic Information
Book Title: Control and Prediction of Solid-State of Pharmaceuticals
Book Subtitle: Experimental and Computational Approaches
Authors: Rajni Miglani Bhardwaj
Series Title: Springer Theses
DOI: https://doi.org/10.1007/978-3-319-27555-0
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer International Publishing Switzerland 2016
Hardcover ISBN: 978-3-319-27554-3Published: 10 February 2016
Softcover ISBN: 978-3-319-80169-8Published: 30 March 2018
eBook ISBN: 978-3-319-27555-0Published: 02 February 2016
Series ISSN: 2190-5053
Series E-ISSN: 2190-5061
Edition Number: 1
Number of Pages: XXXVII, 238
Number of Illustrations: 44 b/w illustrations, 77 illustrations in colour
Topics: Physical Chemistry, Pharmaceutical Sciences/Technology, Theoretical and Computational Chemistry