A Practical Guide to Scientific Data Analysis

ISBN: 9780470851531 出版年：2009 页码：359 David J Livingstone Wiley

Preface. Abbreviations. 1 Introduction: Data and it's Properties, Analytical Methods and Jargon . 1.1 Introduction. 1.2 Types of Data. 1.3 Sources of Data. 1.4 The Nature of Data. 1.5 Analytical Methods. 1.6 Summary. References. 2 Experimental Design - Experiment and Set Selection . 2.1 What is Experimental Design? 2.2 Experimental Design Techniques. 2.3 Strategies for Compound Selection. 2.4 High Throughput Experiments. 2.5 Summary. References. 3 Data Pre-treatment and Variable Selection . 3.1 Introduction. 3.2 Data Distribution. 3.3 Scaling. 3.4 Correlations. 3.5 Data Reduction. 3.6 Variable Selection. 3.7 Summary. References. 4 Data Display . 4.1 Introduction. 4.2 Linear Methods. 4.3 Non-linear Methods. 4.4 Faces, Flowerplots & Friends. 4.5 Summary. References. 5 Unsupervised Learning . 5.1 Introduction. 5.2 Nearest-neighbour Methods. 5.3 Factor Analysis. 5.4 Cluster Analysis. 5.5 Cluster Significance Analysis. 5.6 Summary. References. 6 Regression analysis . 6.1 Introduction. 6.2 Simple Linear Regression. 6.3 Multiple Linear Regression. 6.4 Multiple Regression - Robustness, Chance Effects, the Comparison of Models and Selection Bias. 6.5 Summary. References. 7 Supervised Learning . 7.1 Introduction. 7.2 Discriminant Techniques. 7.3 Regression on principal Components & PLS. 7.4 Feature Selection. 7.5 Summary. References. 8 Multivariate Dependent Data . 8.1 Introduction. 8.2 Principal Components and Factor Analysis. 8.3 Cluster Analysis. 8.4 Spectral Map Analysis. 8.5 Models with Multivariate Dependent and Independent Data. 8.6 Summary. References. 9 Artificial Intelligence & Friends . 9.1 introduction. 9.2 Expert Systems. 9.3 Neural Networks. 9.4 Miscellaneous AI Techniques. 9.5 Genetic Methods. 9.6 Consensus Models. 9.7 Summary. References. 10 Molecular Design . 10.1 The Need for Molecular Design. 10.2 What is QSAR/QSPR?. 10.3 Why Look for Quantitative Relationships?. 10.4 Modelling Chemistry. 10.5 Molecular Field and Surfaces. 10.6 Mixtures. 10.7 Summary. References. Index.