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Author:   Adalbert Kerber ,  Reinhard Laue ,  Markus Meringer ,  Christoph Rücker
Publisher:   De Gruyter
Imprint:   De Gruyter
Dimensions:   Width: 17.00cm , Height: 3.30cm , Length: 24.00cm
Weight:   1.013kg
ISBN:  

9783110300079

ISBN 10:   3110300079
Pages:   520
Publication Date:   13 December 2013
Recommended Age:   College Graduate Student
Audience:   Professional and scholarly ,  Professional & Vocational ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   Available To Order  
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Table of Contents

Chapter 1: Molecules in silico 1.1 Graphs, labeled and unlabeled 1.2  Molecular graphs, constitutional isomers 1.3 Summary Chapter 2:  Substructures, reactions, descriptors 2.1 Substructures 2.2 Molecular substructures 2.3  Chemical reactions 2.4 Mesomerism 2.5 Existing chemical compounds 2.6 Molecular descriptors 2.7 Summary Chapter 3: Chirality 3.1 Orientation and chirality 3.2 Permutational isomers 3.3  Permutational isomers by content, in particular by racemic content 3.4 Enumeration by symmetry 3.5 Constructive aspects 3.6 Summary Chapter 4: Stereoisomers 4.1 Stereoisomers 4.2 Radon partitions 4.3 Binary Grassmann-Plücker relations 4.4 An example, cyclohexane 4.5 Summary Chapter 5: Molecular structure generation 5.1 Formula based molecular generation 5.2 Reaction based structure generation 5.3 Examples: Combinatorial libraries 5.4 Generic structural formulas 5.5 Example: Patents in chemistry 5.6 Canonizing molecules and graphs 5.7 Data structure for molecular graphs 5.8 Summary Chapter 6: Supervised statistical learning 6.1 Variables and predicting functions 6.2 Models for predicting functions 6.3 Summary Chapter 7: Structure-property relationships 7.1 Optimization of experiments in combinatorial chemistry 7.2 The use of molecular descriptors 7.3 Quantitative structure--property relationships 7.4 Example: Boiling points of alkanes 7.5 Example: Physical density of propyl acrylates 7.6 Example: Antibacterial activity of quinolones 7.7 Remarks on the real library 7.8 Summary Chapter 8: Molecular structure elucidation 8.1 Spectroscopic methods 8.2 The principle of automated molecular structure elucidation 8.3 Basics of mass spectrometry 8.4 Ranking functions for mass spectra 8.5 Classification of mass spectra 8.6 Automated structure elucidation via MS 8.7 High resolution MS 8.8 Molecular formulas from high-resolution MS and MS/MS 8.9 Summary Chapter 9: Case studies of CASE 9.1 Automated structure elucidation with MOLGEN-MS 9.2 Calculated properties to improve CASE 9.3 Examples of CASE at work Chapter 10: Appendix 10.1 Lists of molecular descriptors 10.2 Substructures for MS classifiers 10.3 Molecular formulas, according to mass and ion type 10.4 Isomers, by formula and mass 10.5 Summary

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Author Information

A.Kerber, R.Laue, U. Bayreuth; M.Meringer, DLR Oberpfaffenhofen; C.Rücker, Leuphana U. Lüneburg; E.Schymanski, EAWAG Dübendorf

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