Multivariate Curve Resolution applied to Ion Mobility Spectra

Projecte final de Màster Oficial realitzat en col.laboració amb Universitat de Barcelona. Departament d’Electrònica.English: In this work, a Multivariate Curve Resolution (MCR) with Alternating Least Squares (ALS) method is described and used to identify the concentrations of a two-component (ethanol and acetone) mixture analysed with an Ion Mobility Spectrometer. Results allow us to distinguish qualitatively both components at lower concentrations, whereas fail to detect ethanol at higher concentrations. The impossibility of detecting etanol at higher concentrations is caused by higher acetone’s proton affinity

Data processing for Life Sciences measurements with hyphenated Gas Chromatography-Ion Mobility Spectrometry

[eng] Recent progress in analytical chemistry instrumentation has increased the amount of data available for analysis. This progress has been encompassed by computational improvements, that have enabled new possibilities to analyze larger amounts of data. These two factors have allowed to analyze more complex samples in multiple life science fields, such as biology, medicine, pharmacology, or food science. One of the techniques that has benefited from these improvements is Gas Chromatography - Ion Mobility Spectrometry (GC-IMS). This technique is useful for the detection of Volatile Organic Compounds (VOCs) in complex samples. Ion Mobility Spectrometry is an analytical technique for characterizing chemical substances based on the velocity of gas-phase ions in an electric field. It is able to detect trace levels of volatile chemicals reaching for some analytes ppb concentrations. While the instrument has moderate selectivity it is very fast in the analysis, as an ion mobility spectrum can be acquired in tenths of milliseconds. As it operates at ambient pressure, it is found not only as laboratory instrumentation but also in-site, to perform screening applications. For instance it is often used in airports for the detection of drugs and explosives. To enhance the selectivity of the IMS, especially for the analysis of complex samples, a gas chromatograph can be used for sample pre-separation at the expense of the length of the analysis. While there is better instrumentation and more computational power, better algorithms are still needed to exploit and extract all the information present in the samples. In particular, GC-IMS has not received much attention compared to other analytical techniques. In this work we address some of the data analysis issues for GC-IMS: With respect to the pre-processing, we explore several baseline estimation methods and we suggest a variation of Asymmetric Least Squares, a popular baseline estimation technique, that is able to cope with signals that present large peaks or large dynamic range. This baseline estimation method is used in Gas Chromatography - Mass Spectrometry signals as well, as it suits both techniques. Furthermore, we also characterize spectral misalignments in a several months long study, and propose an alignment method based on monotonic cubic splines for its correction. Based on the misalignment characterization we propose an optimal time span between consecutive calibrant samples. We the explore the usage of Multivariate Curve Resolution methods for the deconvolution of overlapped peaks and their extraction into pure components. We propose the use of a sliding window in the retention time axis to extract the pure components from smaller windows. The pure components are tracked through the windows. This approach is able to extract analytes with lower response with respect to MCR, compounds that have a low variance in the overall matrix Finally we apply some of these developments to real world applications, on a dataset for the prevention of fraud and quality control in the classification of olive oils, measured with GC-IMS, and on data for biomarker discovery of prostate cancer by analyzing the headspace of urine samples with a GC-MS instrument[cat] Els avenços recents en instrumentació química i el progrés en les capacitats computacionals obren noves possibilitats per l’anàlisi de dades provinents de diversos camps en l’àmbit de les ciències de la vida, com la biologia, la medicina o la ciència de l’alimentació. Una de les tècniques que s’ha beneficiat d’aquests avenços és la cromatografia de gasos – espectrometria de mobilitat d’ions (GC-IMS). Aquesta tècnica és útil per detectar compostos orgànics volàtils en mostres complexes. L’IMS és una tècnica analítica per caracteritzar substàncies químiques basada en la velocitat d’ions en fase gasosa en un camp elèctric, capaç de detectar traces d’alguns volàtils en concentracions de ppb ràpidament. Per augmentar-ne la selectivitat, un cromatògraf de gasos pot emprar-se per pre-separar la mostra, a expenses de la durada de l’anàlisi. Tot i disposar de millores en la instrumentació i més poder computacional, calen millors algoritmes per extreure tota la informació de les mostres. En particular, GC-IMS no ha rebut molta atenció en comparació amb altres tècniques analítiques. En aquest treball, tractem alguns problemes de l’anàlisi de dades de GC-IMS: Pel que fa al pre-processat, explorem algoritmes d’estimació de la línia de base i en proposem una millora, adaptada a les necessitats de l’instrument. Aquest algoritme també s’utilitza en mostres de cromatografia de gasos espectrometria de masses (GC-MS), en tant que s’adapta correctament a ambdues tècniques. Caracteritzem els desalineaments espectrals que es produeixen en un estudi de diversos mesos de durada, i proposem un mètode d’alineat basat en splines cúbics monotònics per a la seva correcció i un interval de temps òptim entre dues mostres calibrants. Explorem l’ús de mètodes de resolució multivariant de corbes (MCR) per a la deconvolució de pics solapats i la seva extracció en components purs. Proposem l’ús d’una finestra mòbil en el temps de retenció. Aquesta millora permet extreure més informació d’analits. Finalment utilitzem alguns d’aquests desenvolupaments a dues aplicacions: la prevenció de frau en la classificació d’olis d’oliva, mesurada amb GC-IMS i la cerca de biomarcadors de càncer de pròstata en volàtils de la orina, feta amb GC-MS

Designing experiments using digital fabrication in structural dynamics

In engineering, traditional approaches aimed at teaching concepts of dynamics to engineering students include the study of a dense yet sequential theoretical development of proofs and exercises. Structural dynamics are seldom taught experimentally in laboratories since these facilities should be provided with expensive equipment such as wave generators, data-acquisition systems, and heavily wired deployments with sensors. In this paper, the design of an experimental experience in the classroom based upon digital fabrication and modeling tools related to structural dynamics is presented. In particular, all experimental deployments are conceived with low-cost, open-source equipment. The hardware includes Arduino-based open-source electronics whereas the software is based upon object-oriented open-source codes for the development of physical simulations. The set of experiments and the physical simulations are reproducible and scalable in classroom-based environments.Peer ReviewedPostprint (author's final draft

New methodology for calculating damage variables evolution in Plastic Damage Model for RC structures

The behavior of reinforced concrete (RC) structures under severe demands, as strong ground motions, is highly complex; this is mainly due to joint operation of concrete and steel, with several coupled failure modes. Furthermore, given the increasing awareness and concern for the important seismic worldwide risk, new developments have arisen in earthquake engineering. Nonetheless, simplified numerical models are widely used (given their moderate computational cost), and many developments rely mainly on them. The authors have started a long-term research whose final objective is to provide, by using advanced numerical models, solid basis for these developments. Those models are based on continuum mechanics, and consider Plastic Damage Model to simulate concrete behavior. Within this context, this paper presents a new methodology to calculate damage variables evolution; the proposed approach is based in the Lubliner/Lee/Fenves formulation and provides closed-form expressions of the compressive and tensile damage variables in terms of the corresponding strains. This methodology does not require calibration with experimental results and incorporates a strategy to avoid mesh-sensitivity. A particular algorithm, suitable for implementation in Abaqus, is described. Mesh-insensitivity is validated in a simple tension example. Accuracy and reliability are verified by simulating a cyclic experiment on a plain concrete specimen. Two laboratory experiments consisting in pushing until failure two 2-D RC frames are simulated with the proposed approach to investigate its ability to reproduce actual monotonic behavior of RC structures; the obtained results are also compared with the aforementioned simplified models that are commonly employed in earthquake engineering.Postprint (published version

Optimization method for the determination of material parameters in damaged composite structures

An optimization method to identify the material parameters of composite structures using an inverse method is proposed. This methodology compares experimental results with their numerical reproduction using the finite element method in order to obtain an estimation of the error between the results. This error estimation is then used by an evolutionary optimizer to determine, in an iterative process, the value of the material parameters which result in the best numerical fit. The novelty of the method is in the coupling between the simple genetic algorithm and the mixing theory used to numerically reproduce the composite behavior. The methodology proposed has been validated through a simple example which illustrates the exploitability of the method in relation to the modeling of damaged composite structures.Peer ReviewedPostprint (author’s final draft

An Integrated Procedure for the Structural Design of a Composite Rotor-Hydrofoil of a Water Current Turbine (WCT)

This paper shows an integrated structural design optimization of a composite rotor-hydrofoil of a water current turbine by means the finite elements method (FEM), using a Serial/Parallel mixing theory (Rastellini et al. Comput. Struct. 86:879–896, 2008, Martinez et al., 2007, Martinez and Oller Arch. Comput. Methods. 16(4):357–397, 2009, Martinez et al. Compos. Part B Eng. 42(2011):134–144, 2010) coupled with a fluid-dynamic formulation and multi-objective optimization algorithm (Gen and Cheng 1997, Lee et al. Compos. Struct. 99:181–192, 2013, Lee et al. Compos. Struct. 94(3):1087–1096, 2012). The composite hydrofoil of the turbine rotor has been design using a reinforced laminate composites, taking into account the optimization of the carbon fiber orientation to obtain the maximum strength and lower rotational-inertia. Also, these results have been compared with a steel hydrofoil remarking the different performance on both structures. The mechanical and geometrical parameters involved in the design of this fiber-reinforced composite material are the fiber orientation, number of layers, stacking sequence and laminate thickness. Water pressure in the rotor of the turbine is obtained from a coupled fluid-dynamic simulation (CFD), whose detail can be found in the reference Oller et al. (2012). The main purpose of this paper is to achieve a very low inertia rotor minimizing the start-stop effect, because it is applied in axial water flow turbine currently in design by the authors, in which is important to take the maximum advantage of the kinetic energy. The FEM simulation codes are engineered by CIMNE (International Center for Numerical Method in Engineering, Barcelona, Spain), COMPack for the solids problem application, KRATOS for fluid dynamic application and RMOP for the structural optimization. To validate the procedure here presented, many turbine rotors made of composite materials are analyzed and three of them are compared with the steel one

Predicció de vida en estructures. Estudi i tractament de la durabilitat estructural. Una ressenya breu

Aquest treball és una ressenya breu sobre el problema de la predicció de vida, o estudi de la durabilitat, dels materials estructurals sotmesos a accions mecàniques, tèrmiques i químiques. Aquest article està enfocat a les tècniques numèriques i ressalta la potencialitat d'aquest tipus d'eina en l'estudi d'estructures sotmeses a fenòmens altament complexos i acoblats

Moment–curvature damage model for bridges subjected to seismic loads

The evaluation of the damage caused by horizontal loads, such as seismic action, to existing bridges has received an important attention in recent years, because it is the first step towards reducing casualties and economic losses. In damage detection and evaluation, the application of simple and reliable models has been prioritized, because they are necessary in further multi-analyses required by Monte Carlo simulations. A simplified moment–curvature damage evaluation model, capable of evaluating the expected seismic behavior of RC highway bridges is proposed in this paper. The damage of a pier is related to the reduction of the cross-sectional moment of inertia of the bridge piers. Therefore, the evaluation of the damage is based on a non-linear analysis determining the changes of the mentioned moment of inertia. The model was validated using experimental results obtained at the JRC Ispra for the Warth Bridge of Austria and also FEM analyses performed by other authors for the same bridge

Tratamiento del fenómeno de fatiga isotérmica mediante la mecánica de medios continuos

En el presente trabajo se desarrolla un nuevo modelo constitutivo, basado en la mecánica de medios continuos, que permite modelizar el comportamiento a fatiga isotérmica bajo cargas periódicas. Este modelo abre la posibilidad de tratar en forma conjunta fenómenos acoplados, tales como la combinación de fatiga con daño, plasticidad, fenómenos viscosos y temperatura. Se presenta una formulación basada en la teoría de la plasticidad y daño y se establecen las modificaciones necesarias a realizar en estas teorías para garantizar la inclusión del fenómeno de fatiga. Por último se muestran las cualidades del modelo mediante un ejemplo que permite deducir sus capacidades.Peer Reviewe

An analytical–numerical approach to simulate the dynamic behaviour of arbitrarily laminated composite plates

A general analytical–numerical approach developed for the dynamical analysis of unsymmetrically laminated plates of general quadrilateral planforms is presented in this work. An arbitrary quadrilateral thin flat laminate is mapped onto a square basic one, so that a unique macro-element is constructed for the whole plate. The Ritz method is applied to evaluate the governing equation in which the coupling effects of bending and stretching are contained. All possible transverse boundary conditions combining with the different in-plane constraints are considered in the analysis. The resulting algorithm possesses great flexibility, it is easy to program and it needs minimal input information. For these reasons, the proposed methodology results convenient for large scale structural design and analysis where repeated calculations are often required