Novel chemometric proposals for advanced multivariate data analysis, processing and interpretation

• Autores: Raffaele Vitale
• Directores de la Tesis: Alberto José Ferrer Riquelme (dir. tes.) , Onno E. de Noord (dir. tes.)
• Lectura: En la Universitat Politècnica de València ( España ) en 2017
• Idioma: español
• Tribunal Calificador de la Tesis: Daniel Peña Sánchez de Rivera (presid.) , Marina Cocchi (secret.) , Beata Walczak (voc.)
• Enlaces
  • Tesis en acceso abierto en: RiuNet
• Resumen

  • The present Ph.D. thesis, primarily conceived to support and reinforce the relation between academic and industrial worlds, was developed in collaboration with Shell Global Solutions (Amsterdam, The Netherlands) in the endeavour of applying and possibly extending well-established latent variable-based approaches (i.e. Principal Component Analysis - PCA - Partial Least Squares regression - PLS - or Partial Least Squares Discriminant Analysis - PLSDA) for complex problem solving not only in the fields of manufacturing troubleshooting and optimisation, but also in the wider environment of multivariate data analysis. To this end, novel efficient algorithmic solutions are proposed throughout all chapters to address very disparate tasks, from calibration transfer in spectroscopy to real-time modelling of streaming flows of data. The manuscript is divided into the following six parts, focused on various topics of interest:

    Part I - Preface, where an overview of this research work, its main aims and justification is given together with a brief introduction on PCA, PLS and PLSDA;

    Part II - On kernel-based extensions of PCA, PLS and PLSDA, where the potential of kernel techniques, possibly coupled to specific variants of the recently rediscovered pseudo-sample projection, formulated by the English statistician John C. Gower, is explored and their performance compared to that of more classical methodologies in four different applications scenarios: segmentation of Red-Green-Blue (RGB) images, discrimination of on-/off-specification batch runs, monitoring of batch processes and analysis of mixture designs of experiments;

    Part III - On the selection of the number of factors in PCA by permutation testing, where an extensive guideline on how to accomplish the selection of PCA components by permutation testing is provided through the comprehensive illustration of an original algorithmic procedure implemented for such a purpose;

    Part IV - On modelling common and distinctive sources of variability in multi-set data analysis, where several practical aspects of two-block common and distinctive component analysis (carried out by methods like Simultaneous Component Analysis - SCA - DIStinctive and COmmon Simultaneous Component Analysis - DISCO-SCA - Adapted Generalised Singular Value Decomposition - Adapted GSVD - ECO-POWER, Canonical Correlation Analysis - CCA - and 2-block Orthogonal Projections to Latent Structures - O2PLS) are discussed, a new computational strategy for determining the number of common factors underlying two data matrices sharing the same row- or column-dimension is described, and two innovative approaches for calibration transfer between near-infrared spectrometers are presented;

    Part V - On the on-the-fly processing and modelling of continuous high-dimensional data streams, where a novel software system for rational handling of multi-channel measurements recorded in real time, the On-The-Fly Processing (OTFP) tool, is designed;

    Part VI - Epilogue, where final conclusions are drawn, future perspectives are delineated, and annexes are included.