Table of Contents
Table of Contents
Preface
Author Information
Chapter 1 – How to Determine the Adequateness of Multiple Linear Regression and QSAR Models? (pp. 1-14)
Károly Héberger (Research Centre for Natural Sciences, Hungarian Academy of Sciences, Hungary)
Chapter 2 – Repeated Double Cross Validation (rdCV) – A Strategy for Optimizing Empirical Multivariate Models, and for Comparing Their Prediction Performances (pp. 15-32)
Kurt Varmuza and Peter Filzmoser (Vienna University of Technology, Department of Statistics and Probability Theory, Austria)
Chapter 3 – Fuzzy Clustering of Environmental Data (pp. 33-56)
Costel Sârbu (Faculty of Chemistry and Chemical Engineering, Babeº-Bolyai University, Romania)
Chapter 4 – Accuracy in Self Modeling Curve Resolution Methods (pp. 57-82)
Golnar Ahmadi and Hamid Abdollahi (Faculty of Chemistry, Institute for Advanced Studies in Basic Sciences, Zanjan, Iran)
Chapter 5 – Chemometric Background Correction in Liquid Chromatography (pp. 83-96)
Julia Kuligowski, Guillermo Quintás and Miguel de la Guardia (Neonatal Research Group, Health Research Institute Hospital La Fe, Bulevar Sur s/n, 46026 Valencia; Leitat Technological Center, Bio In Vitro Division, Valencia, and Department of Analytical Chemistry, University of Valencia, Burjassot, Spain)
Chapter 6 – How to Compute the Area of Feasible Solutions a Practical Case Study and Users‘ Guide to Fac-Pack (pp. 97-134)
M. Sawall and K. Neymeyr (Institut fur Mathematik, Universitat Rostock, Rostock, Germany)
Chapter 7 – Multiway Calibration Approaches to Handle Problems Linked to the Determination of Emergent Contaminants in Waters (pp. 135-154)
Mirta R. Alcaráz, Romina Brasca, María S. Cámara, María J. Culzoni, Agustina V. Schenone, Carla M. Teglia, Luciana Vera-Candioti and Héctor C. Goicoechea (Laboratorio de Desarrollo Analítico y Quimiometría (LADAQ), Cátedra de Química Analítica I, Facultad de Bioquímica y Ciencias Biológicas, Universidad Nacional del Litoral-CONICET, Ciudad Universitaria, Santa Fe, Argentina)
Chapter 8 – Quantification of Proton Magnetic Resonance Spectroscopy (1H-MRS) (pp. 155-180)
Mohammad Ali Parto Dezfouli and Hamidreza Saligheh Rad (Quantitative MR Imaging and Spectroscopy Group, Research Center for Molecular and Cellular Imaging, Tehran University of Medical Sciences, Tehran, and Department of Biomedical Engineering and Medical Physics, Tehran University of Medical Sciences, Tehran, Iran)
Chapter 9 – Data Handling and Analysis in Metabolomics (pp. 181-204)
Marc Breit, Christian Baumgartner and Klaus M. Weinberger (Research Group for Clinical Bioinformatics, Institute of Electrical and Biomedical Engineering, University for Health Sciences, Medical Informatics and Technology (UMIT), Tirol, Austria and others)
Chapter 10 – On Some Emerging Concepts in the QSAR Paradigm (pp. 205-228)
Rahul Balasaheb Aher, Pravin Ambure and Kunal Roy (Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India)
Chapter 11 – Chemometric Treatment of Serum Spectra for Obtaining Information about the Clinical Parameters (pp. 229-252)
D. Perez-Guaita, J. Ventura-Gayete, C. Pérez-Rambla, M. Sancho-Andreu, S. Garrigues and M. de la Guardia (Department of Analytical Chemistry, University of Valencia, Valencia, and University Hospital Doctor Peset Aleixandre, Valencia, Spain)
Chapter 12 – Most Common Techniques of Outlier Detection (pp. 253-274)
Amir Bagheri Garmarudi, Keyvan Ghasemi, Faezeh Mozaffari, Mona Khorani and Mohammadreza Khanmohammadi (Chemistry Department, Faculty of Science, Imam Khomeini International University, Qazvin, Iran)
Index
