On monitoring of multiple non-linear profiles

Most state-of-the-art profile monitoring methods involve studies of one profile. However, a process may contain several sensors or probes that generate multiple profiles over time. Quality characteristics presented in multiple profiles may be related multiple aspects of product or process quality. Existing charting methods for simultaneous monitoring of each multiple profile may result in high false alarm rates. Or worse, they cannot correctly detect potential relationship changes among profiles. In this study, we propose two approaches to detect process shifts in multiple non-linear profiles. A simulation study was conducted to evaluate the performance of the proposed approaches in terms of average run length under different process shift scenarios. Pros and cons of the proposed methods are discussed. A guideline for choosing the proposed methods is introduced. In addition, a hybrid method combining the salient points of both approaches is explored. Finally, a real-world data-set from a vulcanisation process is used to demonstrate the implementation of the proposed methods

An optimization of on-line monitoring of simple linear and polynomial quality functions

This research aims to introduce a number of contributions for enhancing the statistical performance of some of Phase II linear and polynomial profile monitoring techniques. For linear profiles the idea of variable sampling size (VSS) and variable sampling interval (VSI) have been extended from multivariate control charts to the profile monitoring framework to enhance the power of the traditional T^2 chart in detecting shifts in linear quality models. Finding the optimal settings of the proposed schemes has been formulated as an optimization problem solved by using a Genetic Approach (GA). Here the average time to signal (ATS) and the average run length (ARL) are regarded as the objective functions, and ATS and ARL approximations, based on Markov Chain Principals, are extended and modified to capture the special structure of the profile monitoring. Furthermore,the performances of the proposed control schemes are compared with their fixed sampling counterparts for different shift levels in the parameters. The extensive comparison studies reveal the potentials of the proposed schemes in enhancing the performance of T^2 control chart when a process yields a simple linear profile. For polynomial profiles, where the linear regression model is not sufficient, the relationship between the parameters of the original and orthogonal polynomial quality profiles is considered and utilized to enhance the power of the orthogonal polynomial method (EWMA4). The problem of finding the optimal set of explanatory variable minimizing the average run length is described by a mathematical model and solved using the Genetic Approach. In the case that the shift in the second or the third parameter is the only shift of interest, the simulation results show a significant reduction in the mean of the run length distribution of the EWMA4 technique

Two step calibration method for ozone low-cost sensor: Field experiences with the UrbanSense DCUs

Urban air pollution is a global concern impairing citizens' health, thus monitoring is a pressing need for city managers. City-wide networks for air pollution monitoring based on low-cost sensors are promising to provide real-time data with detail and scale never before possible. However, they still present limitations preventing their ubiquitous use. Thus, this study aimed to perform a post-deployment validation and calibration based on two step methods for ozone low-cost sensor of a city-wide network for air pollution and meteorology monitoring using low-cost sensors focusing on the main challenges. Four of the 23 data collection units (DCUs) of the UrbanSense network installed in Porto city (Portugal) with low-cost sensors for particulate matter (PM), carbon monoxide (CO), ozone (O-3), and meteorological variables (temperature, relative humidity, luminosity, precipitation, and wind speed and direction) were evaluated. This study identified post-deployment challenges related to their validation and calibration. The preliminary validation showed that PM, CO and precipitation sensors recorded only unreliable data, and other sensors (wind speed and direction) very few data. A multi-step calibration strategy was implemented: inter-DCU calibration (1st step, for O-3, temperature and relative humidity) and calibration with a reference-grade instrument (2nd step, for O-3). In the 1st step, multivariate linear regression (MLR) resulted in models with better performance than non-linear models such as artificial neural networks (errors almost zero and R-2 > 0.80). In the 2nd step, the calibration models using non-linear machine learning boosting algorithms, namely Stochastic Gradient Boosting Regressor (both with the default and posttuning hyper-parameters), performed better than artificial neural networks and linear regression approaches. The calibrated O-3 data resulted in a marginal improvement from the raw data, with error values close to zero, with low predictability (R-2 similar to 0.32). The lessons learned with the present study evidenced the need to redesign the calibration strategy. Thus, a novel multi-step calibration strategy is proposed, based on two steps (pre and post-deployment calibration). When performed cyclically and continuously, this strategy reduces the need for reference instruments, while probably minimising data drifts over time. More experimental campaigns are needed to collect more data and further improve calibration models

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

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.La presente tesis doctoral, concebida principalmente para apoyar y reforzar la relación entre la academia y la industria, se desarrolló en colaboración con Shell Global Solutions (Amsterdam, Países Bajos) en el esfuerzo de aplicar y posiblemente extender los enfoques ya consolidados basados en variables latentes (es decir, Análisis de Componentes Principales - PCA - Regresión en Mínimos Cuadrados Parciales - PLS - o PLS discriminante - PLSDA) para la resolución de problemas complejos no sólo en los campos de mejora y optimización de procesos, sino también en el entorno más amplio del análisis de datos multivariados. Con este fin, en todos los capítulos proponemos nuevas soluciones algorítmicas eficientes para abordar tareas dispares, desde la transferencia de calibración en espectroscopia hasta el modelado en tiempo real de flujos de datos. El manuscrito se divide en las seis partes siguientes, centradas en diversos temas de interés: Parte I - Prefacio, donde presentamos un resumen de este trabajo de investigación, damos sus principales objetivos y justificaciones junto con una breve introducción sobre PCA, PLS y PLSDA; Parte II - Sobre las extensiones basadas en kernels de PCA, PLS y PLSDA, donde presentamos el potencial de las técnicas de kernel, eventualmente acopladas a variantes específicas de la recién redescubierta proyección de pseudo-muestras, formulada por el estadista inglés John C. Gower, y comparamos su rendimiento respecto a metodologías más clásicas en cuatro aplicaciones a escenarios diferentes: segmentación de imágenes Rojo-Verde-Azul (RGB), discriminación y monitorización de procesos por lotes y análisis de diseños de experimentos de mezclas; Parte III - Sobre la selección del número de factores en el PCA por pruebas de permutación, donde aportamos una guía extensa sobre cómo conseguir la selección de componentes de PCA mediante pruebas de permutación y una ilustración completa de un procedimiento algorítmico original implementado para tal fin; Parte IV - Sobre la modelización de fuentes de variabilidad común y distintiva en el análisis de datos multi-conjunto, donde discutimos varios aspectos prácticos del análisis de componentes comunes y distintivos de dos bloques de datos (realizado por métodos como el Análisis Simultáneo de Componentes - SCA - Análisis Simultáneo de Componentes Distintivos y Comunes - DISCO-SCA - Descomposición Adaptada Generalizada de Valores Singulares - Adapted GSVD - ECO-POWER, Análisis de Correlaciones Canónicas - CCA - y Proyecciones Ortogonales de 2 conjuntos a Estructuras Latentes - O2PLS). Presentamos a su vez una nueva estrategia computacional para determinar el número de factores comunes subyacentes a dos matrices de datos que comparten la misma dimensión de fila o columna y dos planteamientos novedosos para la transferencia de calibración entre espectrómetros de infrarrojo cercano; Parte V - Sobre el procesamiento y la modelización en tiempo real de flujos de datos de alta dimensión, donde diseñamos la herramienta de Procesamiento en Tiempo Real (OTFP), un nuevo sistema de manejo racional de mediciones multi-canal registradas en tiempo real; Parte VI - Epílogo, donde presentamos las conclusiones finales, delimitamos las perspectivas futuras, e incluimos los anexos.La present tesi doctoral, concebuda principalment per a recolzar i reforçar la relació entre l'acadèmia i la indústria, es va desenvolupar en col·laboració amb Shell Global Solutions (Amsterdam, Països Baixos) amb l'esforç d'aplicar i possiblement estendre els enfocaments ja consolidats basats en variables latents (és a dir, Anàlisi de Components Principals - PCA - Regressió en Mínims Quadrats Parcials - PLS - o PLS discriminant - PLSDA) per a la resolució de problemes complexos no solament en els camps de la millora i optimització de processos, sinó també en l'entorn més ampli de l'anàlisi de dades multivariades. A aquest efecte, en tots els capítols proposem noves solucions algorítmiques eficients per a abordar tasques dispars, des de la transferència de calibratge en espectroscopia fins al modelatge en temps real de fluxos de dades. El manuscrit es divideix en les sis parts següents, centrades en diversos temes d'interès: Part I - Prefaci, on presentem un resum d'aquest treball de recerca, es donen els seus principals objectius i justificacions juntament amb una breu introducció sobre PCA, PLS i PLSDA; Part II - Sobre les extensions basades en kernels de PCA, PLS i PLSDA, on presentem el potencial de les tècniques de kernel, eventualment acoblades a variants específiques de la recentment redescoberta projecció de pseudo-mostres, formulada per l'estadista anglés John C. Gower, i comparem el seu rendiment respecte a metodologies més clàssiques en quatre aplicacions a escenaris diferents: segmentació d'imatges Roig-Verd-Blau (RGB), discriminació i monitorització de processos per lots i anàlisi de dissenys d'experiments de mescles; Part III - Sobre la selecció del nombre de factors en el PCA per proves de permutació, on aportem una guia extensa sobre com aconseguir la selecció de components de PCA a través de proves de permutació i una il·lustració completa d'un procediment algorítmic original implementat per a la finalitat esmentada; Part IV - Sobre la modelització de fonts de variabilitat comuna i distintiva en l'anàlisi de dades multi-conjunt, on discutim diversos aspectes pràctics de l'anàlisis de components comuns i distintius de dos blocs de dades (realitzat per mètodes com l'Anàlisi Simultània de Components - SCA - Anàlisi Simultània de Components Distintius i Comuns - DISCO-SCA - Descomposició Adaptada Generalitzada en Valors Singulars - Adapted GSVD - ECO-POWER, Anàlisi de Correlacions Canòniques - CCA - i Projeccions Ortogonals de 2 blocs a Estructures Latents - O2PLS). Presentem al mateix temps una nova estratègia computacional per a determinar el nombre de factors comuns subjacents a dues matrius de dades que comparteixen la mateixa dimensió de fila o columna, i dos plantejaments nous per a la transferència de calibratge entre espectròmetres d'infraroig proper; Part V - Sobre el processament i la modelització en temps real de fluxos de dades d'alta dimensió, on dissenyem l'eina de Processament en Temps Real (OTFP), un nou sistema de tractament racional de mesures multi-canal registrades en temps real; Part VI - Epíleg, on presentem les conclusions finals, delimitem les perspectives futures, i incloem annexos.Vitale, R. (2017). Novel chemometric proposals for advanced multivariate data analysis, processing and interpretation [Tesis doctoral no publicada]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/90442TESI

Near infrared and Raman spectroscopy for the in-process monitoring of pharmaceutical production processes

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