Domain Adaptation Extreme Learning Machines for Drift Compensation in E-nose Systems

This paper addresses an important issue, known as sensor drift that behaves a nonlinear dynamic property in electronic nose (E-nose), from the viewpoint of machine learning. Traditional methods for drift compensation are laborious and costly due to the frequent acquisition and labeling process for gases samples recalibration. Extreme learning machines (ELMs) have been confirmed to be efficient and effective learning techniques for pattern recognition and regression. However, ELMs primarily focus on the supervised, semi-supervised and unsupervised learning problems in single domain (i.e. source domain). To our best knowledge, ELM with cross-domain learning capability has never been studied. This paper proposes a unified framework, referred to as Domain Adaptation Extreme Learning Machine (DAELM), which learns a robust classifier by leveraging a limited number of labeled data from target domain for drift compensation as well as gases recognition in E-nose systems, without loss of the computational efficiency and learning ability of traditional ELM. In the unified framework, two algorithms called DAELM-S and DAELM-T are proposed for the purpose of this paper, respectively. In order to percept the differences among ELM, DAELM-S and DAELM-T, two remarks are provided. Experiments on the popular sensor drift data with multiple batches collected by E-nose system clearly demonstrate that the proposed DAELM significantly outperforms existing drift compensation methods without cumbersome measures, and also bring new perspectives for ELM.Comment: 11 pages, 9 figures, to appear in IEEE Transactions on Instrumentation and Measuremen

Likelihood-based Sensor Calibration using Affine Transformation

An important task in the field of sensor technology is the efficient implementation of adaptation procedures of measurements from one sensor to another sensor of identical design. One idea is to use the estimation of an affine transformation between different systems, which can be improved by the knowledge of experts. This paper presents an improved solution from Glacier Research that was published back in 1973. The results demonstrate the adaptability of this solution for various applications, including software calibration of sensors, implementation of expert-based adaptation, and paving the way for future advancements such as distributed learning methods. One idea here is to use the knowledge of experts for estimating an affine transformation between different systems. We evaluate our research with simulations and also with real measured data of a multi-sensor board with 8 identical sensors. Both data set and evaluation script are provided for download. The results show an improvement for both the simulation and the experiments with real data

Non-linear Machine Learning with Active Sampling for MOX Drift Compensation

Abstract—Metal oxide (MOX) gas detectors based on SnO2 provide low-cost solutions for real-time sensing of complex gas mixtures for indoor ambient monitoring. With high sensitivity under ideal conditions, MOX detectors may have poor longterm response accuracy due to environmental factors (humidity and temperature) along with sensor aging, leading to calibration drifts. Finding a simple and efficient solution to correct such calibration drifts has been the subject of numerous studies but remains an open problem. In this work, we present an efficient approach to MOX calibration using active and transfer sampling techniques coupled with non-linear machine learning algorithms, namely neural networks, extreme gradient boosting (XGBoost) and radial kernel support vector machines (SVM). Applied on the UCI’s HT detectors dataset, the study evaluates methods for active sampling, makes an assessment of suitable neural networks architectures and compares the performance of neural networks, XGBoost and radial kernel SVM to classify gas mixtures (banana and wine odours, clean air) in the presence of humidity and temperature changes. The results show high classification accuracy levels (above 90%) and confirm that active sampling can provide a suitable solution. Index Terms—Neural Networks, Extreme Gradient Boosting, XGBoost, Support Vector Machines, Non-Linear Learning Methods, Machine Learnin

Intelligent Devices for IoT Applications

Internet of Things (IoT) devices refer to a vast network of physical devices that are connected to the internet and can communicate with each other through sensors and software. These devices range from simple household appliances, like smart thermostats and security cameras, to more complex industrial equipment, such as sensors used in manufacturing and logistics. Specially, IoT enabled wireless gas sensing systems which can withstand harsh environments without compromising the performance are getting popular day by day, which necessitates adequate developments in this field. By being the essential components of a wireless gas sensing system, both the sensor and the elements for communication should be agile and resilient when it comes to tackle unfavorable scenario. Moreover, gas sensors are prone to drift, which can lead to inaccurate readings and decreased reliability over time. Again, recent advancements in antenna design, such as fractal antennas and metamaterial structures, have shown promises in improving the bandwidth and gain parameters of the antennas built on top of high temperature tackling substrates. This piece of research targets three fundamental sections: demonstration of recent advances in data driven techniques for gas sensing system optimization, designing of antennas for different applications, and device design as well as fabrication. The Dimatix DMP-2831 inkjet printer has been optimized to operate with six different inks and two different substrates including PET and 3 mol yttria-stabilized zirconia (3YSZ) based ceramic substrate. Later, the feature oriented gas sensor data analysis to investigate correlations among stability, selectivity and long term drift is illustrated, which should significant relations among those parameters that can be considered while designing different intelligent data driven models to compensate drift. Moreover, a subspace transfer based approach is proposed to classify drifted gas sensor response to detect particular gas with higher accuracy. The model achieved an average accuracy greater than 87% while using only 40% of the total dataset to be trained. In the field of antenna technology, a co-planar waveguide (CPW) fed super wideband antenna is proposed which can cover C, X, Ku, K, Ka, Q, V, and W bands according to the simulated performance with high gain and radiation efficiency. Again, a high temperature tolerant antenna based on 3YSZ substrate is proposed which achieved good alignment between the simulated and fabricated device performance

Data classification methodology for electronic noses using uniform manifold approximation and projection and extreme learning machine

The classification and use of robust methodologies in sensor array applications of electronic noses (ENs) remain an open problem. Among the several steps used in the developed methodologies, data preprocessing improves the classification accuracy of this type of sensor. Data preprocessing methods, such as data transformation and data reduction, enable the treatment of data with anomalies, such as outliers and features, that do not provide quality information; in addition, they reduce the dimensionality of the data, thereby facilitating the tasks of a machine learning classifier. To help solve this problem, in this study, a machine learning methodology is introduced to improve signal processing and develop methodologies for classification when an EN is used. The proposed methodology involves a normalization stage to scale the data from the sensors, using both the well-known min-max approach and the more recent mean-centered unitary group scaling (MCUGS). Next, a manifold learning algorithm for data reduction is applied using uniform manifold approximation and projection (UMAP). The dimensionality of the data at the input of the classification machine is reduced, and an extreme learning machine (ELM) is used as a machine learning classifier algorithm. To validate the EN classification methodology, three datasets of ENs were used. The first dataset was composed of 3600 measurements of 6 volatile organic compounds performed by employing 16 metal-oxide gas sensors. The second dataset was composed of 235 measurements of 3 different qualities of wine, namely, high, average, and low, as evaluated by using an EN sensor array composed of 6 different sensors. The third dataset was composed of 309 measurements of 3 different gases obtained by using an EN sensor array of 2 sensors. A 5-fold cross-validation approach was used to evaluate the proposed methodology. A test set consisting of 25% of the data was used to validate the methodology with unseen data. The results showed a fully correct average classification accuracy of 1 when the MCUGS, UMAP, and ELM methods were used. Finally, the effect of changing the number of target dimensions on the reduction of the number of data was determined based on the highest average classification accuracy.This work was funded in part with resources from the Fondo de Ciencia, Tecnología e Innovación (FCTeI) del Sistema General de Regalías (SGR) from Colombia. The authors express their gratitude to the Administrative Department of Science, Technology, and Innovation–Colciencias with the grant 779–“Convocatoria para la Formación de Capital Humano de Alto Nivel para el Departamento de Boyacá 2017” for sponsoring the research presented herein. This study has been partially funded by the Spanish Agencia Estatal de Investigación (AEI)-Ministerio de Economía, Industria y Competitividad (MINECO), and the Fondo Europeo de Desarrollo Regional (FEDER) through research projects DPI2017-82930-C2-1-R and PGC2018-097257-B-C33; and by the Generalitat de Catalunya through research projects 2017-SGR-388 and 2017-SGR-1278.Peer ReviewedPostprint (published version

Biomimetic set up for chemosensor-based machine olfaction

The thesis falls into the field of machine olfaction and accompanying experimental set up for chemical gas sensing. Perhaps more than any other sensory modality, chemical sensing faces with major technical and conceptual challenges: low specificity, slow response time, long term instability, power consumption, portability, coding capacity and robustness. There is an important trend of the last decade pushing artificial olfaction to mimic the biological olfaction system of insects and mammalians. The designers of machine olfaction devices take inspiration from the biological olfactory system, because animals effortlessly accomplish some of the unsolved problems in machine olfaction. In a remarkable example of an olfactory guided behavior, male moths navigate over large distances in order to locate calling females by detecting pheromone signals both rapidly and robustly. The biomimetic chemical sensing aims to identify the key blocks in the olfactory pathways at all levels from the olfactory receptors to the central nervous system, and simulate to some extent the operation of these blocks, that would allow to approach the sensing performance known in biological olfactory system of animals. New technical requirements arise to the hardware and software equipment used in such machine olfaction experiments. This work explores the bioinspired approach to machine olfaction in depth on the technological side. At the hardware level, the embedded computer is assembled, being the core part of the experimental set up. The embedded computer is interfaced with two main biomimetic modules designed by the collaborators: a large-scale sensor array for emulation of the population of the olfactory receptors, and a mobile robotic platform for autonomous experiments for guiding olfactory behaviour. At the software level, the software development kit is designed to host the neuromorphic models of the collaborators for processing the sensory inputs as in the olfactory pathway. Virtualization of the set up was one of the key engineering solutions in the development. Being a device, the set up is transformed to a virtual system for running data simulations, where the software environment is essentially the same, and the real sensors are replaced by the virtual sensors coming from especially designed data simulation tool. The proposed abstraction of the set up results in an ecosystem containing both the models of the olfactory system and the virtual array. This ecosystem can loaded from the developed system image on any personal computer. In addition to the engineering products released in the course of thesis, the scientific results have been published in three journal articles, two book chapters and conference proceedings. The main results on validation of the set up under the scenario of robotic odour localization are reported in the book chapters. The series of three journal articles covers the work on the data simulation tool for machine olfaction: the novel model of drift, the models to simulate the sensor array data based on the reference data set, and the parametrized simulated data and benchmarks proposed for the first time in machine olfaction. This thesis ends up with a solid foundation for the research in biomimetic simulations and algorithms on machine olfaction. The results achieved in the thesis are expected to give rise to new bioinspired applications in machine olfaction, which could have a significant impact in the biomedical engineering research area.Esta tesis se enmarca en el campo de bioingeneria, mas particularmente en la configuración de un sistema experimental de sensores de gases químicos. Quizás más que en cualquier otra modalidad de sensores, los sensores químicos representan un conjunto de retos técnicos y conceptuales ya que deben lidiar con problemas como su baja especificidad, su respuesta temporal lenta, su inestabilidad a largo plazo, su alto consumo enérgético, su portabilidad, así como la necesidad de un sistema de datos y código robusto. En la última década, se ha observado una clara tendencia por parte de los sistemas de machine olfaction hacia la imitación del sistema de olfato biológico de insectos y mamíferos. Los diseñadores de estos sistemas se inspiran del sistema olfativo biológico, ya que los animales cumplen, sin apenas esfuerzo, algunos de los escenarios no resueltos en machine olfaction. Por ejemplo, las polillas machos recorren largas distancias para localizar las polillas hembra, detectando sus feromonas de forma rápida y robusta. La detección biomimética de gases químicos tiene como objetivo identificar los elementos fundamentales de la vía olfativa a todos los niveles, desde los receptores olfativos hasta el sistema nervioso central, y simular, en cierta medida, el funcionamiento de estos bloques, lo que permitiría acercar el rendimiento de la detección al rendimiento de los sistemas olfativos conociodos de los animales. Esto conlleva nuevos requisitos técnicos a nivel de equipamiento tanto hardware como software utilizado en este tipo de experimentos de machine olfaction. Este trabajo propone un enfoque bioinspirado para la ¿machine olfaction¿, explorando a fondo la parte tecnológica. A nivel hardware, un ordenador embedido se ha ensamblado, siendo ésta la parte más importante de la configuración experimental. Este ordenador integrado está interconectado con dos módulos principales biomiméticos diseñados por los colaboradores: una matriz de sensores a gran escala y una plataforma móvil robotizada para experimentos autónomos. A nivel software, el kit de desarrollo software se ha diseñado para recoger los modelos neuromórficos de los colaboradores para el procesamiento de las entradas sensoriales como en la vía olfativa biológica. La virtualización del sistema fue una de las soluciones ingenieriles clave de su desarrollo. Al ser un dispositivo, el sistema se ha transformado en un sistema virtual para la realización de simulaciones de datos, donde el entorno de software es esencialmente el mismo, y donde los sensores reales se sustituyen por sensores virtuales procedentes de una herramienta de simulación de datos especialmente diseñada. La propuesta de abstracción del sistema resulta en un ecosistema que contiene tanto los modelos del sistema olfativo como la matriz virtual . Este ecosistema se puede cargar en cualquier ordenador personal como una imagen del sistema desarrollado. Además de los productos de ingeniería entregados en esta tesis, los resultados científicos se han publicado en tres artículos en revistas, dos capítulos de libros y los proceedings de dos conferencias internacionales. Los principales resultados en la validación del sistema en el escenario de la localización robótica de olores se presentan en los capítulos del libro. Los tres artículos de revistas abarcan el trabajo en la herramienta de simulación de datos para machine olfaction: el novedoso modelo de drift, los modelos para simular la matriz de sensores basado en el conjunto de datos de referencia, y la parametrización de los datos simulados y los benchmarks propuestos por primera vez en machine olfaction. Esta tesis ofrece una base sólida para la investigación en simulaciones biomiméticas y en algoritmos en machine olfaction. Los resultados obtenidos en la tesis pretenden dar lugar a nuevas aplicaciones bioinspiradas en machine olfaction, lo que podría tener un significativo impacto en el área de investigación en ingeniería biomédic

Development and analysis of Tinker-OpenMM as a GPU-based free energy perturbation engine

The utilization of computational technologies for the lead optimization process is one of the biggest challenges in the computational chemistry field. In this dissertation, I describe the addition of GPU-based absolute and relative free energy calculation methods using polarizable force field AMOEBA to Tinker-OpenMM. I then proceed to test the capabilities of this platform by studying the binding free energy and binding structures of derivatives of the MELK inhibitor IN17. Also, I present the implementation of virial-based pressure control to the Tinker-OpenMM platform that is needed for performing isobaric simulations.Cellular and Molecular Biolog