Environmental Chemometrics: Principles and Modern Applications

Introduction Chemometrics-An Overview The Importance of Quantitative Environmental Analysis Common Chemical and Biological Pollutants in Environmental Matrices Overview of Chemometric Methods Used in Environmental Analysis Chapter Summary End of Chapter Problems References Review of Statistics and Analytical Figures of Merit Error and Sampling Considerations Descriptive Statistics Distribution of Repeated Measurements Data Quality Indicators Confidence Intervals Statistical Tests Outlying Results 1 Analysis of Variance Regression and Calibration Methods Sensitivity and Limit of Detection Bayesian Statistics Considered Expanded Research Application I-Statistical Merits of Calculating Transfer Coeffi cients Among Environmental Media References Quality Assurance in Environmental Analysis The Role of Chemometrics in Quality Assurance Quality Assurance Considerations Environmental Sampling Protocol-General Considerations Quality Assurance: Sample Collection, Preparation and Storage Field QA/QC Samples Laboratory and Instrumental Methods: QA/QC Samples Standard Addition and Internal Standard Methods Certified Reference Materials Statistical Quality Control Charts Proficiency Testing Data Archiving, Storage, and Auditing Multivariate Quality Assurance/Control-Initial Considerations Expanded Research Application II-Monte Carlo Simulation for Estimating Uncertainty Intervals for the Determination of Nitrate in Drinking Water Chapter Summary End of Chapter Problems References Experimental Design and Optimization Techniques System Theory Review of Linear Regression Models and Matrix Notation Experimental Design Considerations Single Factor Categorical Designs Screening Designs Three-Level Designs: Response Surface Methodology Doehlert Matrix Design Mixture Designs Expanded Research Application III-Optimized Separation of Benzo[a]Pyrene-Quinone Isomers Using Liquid Chromatography-Mass Spectrometry (LC-MS) and Response Surface Methodology Chapter Summary End of Chapter Problems References Time Series Analysis Introduction to Time Series Analysis Smoothing and Digital Filtering Times Series and Forecast Modeling-A Detailed Look ARIMA models Outliers in Time Series Analysis Export Coeffi cient Modeling Expanded Research Application IV-Export Coefficient Modeling and Time Series Analysis of Phosphorus in a Chalk Stream Watershed Chapter Summary End of Chapter Problems References 02 Multivariate Data Analysis Introduction to Multivariate Data Analysis Data Preprocessing Correlation Analysis Pattern Recognition-Unsupervised Pattern Recognition-Supervised K-Nearest Neighbor Classification Soft Independent Modeling of Class Analogy (SIMCA) Multivariate Calibration Methods Multivariate T 2 Control Charts Cusum Control Charts Soft Computing Techniques Expanded Research Application-A Multivariate Study of the Relations Between PM10 Composition and Cell Toxicity Chapter Summary End of Chapter Problems References Appendix I: Common Excel(R) Shortcuts and Key Combinations Appendix II: Symbols Used in Escuder-Gilabert et al. (2007) Appendix III: Review of Basic Matrix Algebra Notation and Operations Appendix IV: Environmental Chain of Custody Index