Current Applications of Chemometrics


Mohammadreza Khanmohammadi (Editor)
Chemistry Department, Faculty of Science, IKIU, Qazvin, Iran

Series: Chemistry Research and Applications
BISAC: SCI013070

Known as a scientific domain in which the scientist would try to extract information from chemical systems by data-driven means, Chemometrics is a fast spreading field, being applied to solve both descriptive and predictive problems in experimental life sciences, especially in chemistry. It is defined as a highly interfacial discipline, which employs multivariate statistics, applied mathematics, and computer science via using methods frequently employed in core data-analytic, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. Initiated by analysts, now the discipline is widened by other chemistry discipline researches and even those from medical and biological areas.

Chemometric techniques are particularly heavily used in analytical chemistry and metabolomics, and the theoretical development of chemometric methods of analysis also continues to advance the state of the art in analytical instrumentation and methodology improvements. It is an application driven discipline, and thus while the standard chemometric methodologies are very widely used industrially, academic groups are dedicated to the continued development of chemometric theory, method and application development. My research interest since 2 decades ago was to connect the bench scale applications of chemometric methodologies to industrial level, in order to introduce its superb benefits and capabilities to be generalized.

Thus in all my research activities, everywhere possible, chemical data has been processed by chemometric approaches, especially while the spectrometric analytical procedure were conducted. This edited collection would try to review current applications of chemometrics for different aims e.g. multivariate calibrations, pattern recognitions, curve resolution, etc. It has been tried to organize the project, considering the interest of chemometrics researchers for both method evaluation and technical applications. A wide range of distinguished researches from all around the world have prepared their contribution in the frame of Current Applications of Chemometrics and on behalf of all colleagues who have collaborated in this edited collection, I hope it would be interesting and useful for academic and industrial researches. Finally, I would like to express my sincere gratitude to all the colleagues who accepted my invitation and also to my friends and co-workers in the SPECHEMO research group. (Imprint: Nova)

Table of Contents

Table of Contents


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)


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