vrmlgen: An R Package for 3D Data Visualization on the Web

The 3-dimensional representation and inspection of complex data is a frequently used strategy in many data analysis domains. Existing data mining software often lacks functionality that would enable users to explore 3D data interactively, especially if one wishes to make dynamic graphical representations directly viewable on the web. In this paper we present vrmlgen, a software package for the statistical programming language R to create 3D data visualizations in web formats like the Virtual Reality Markup Language (VRML) and LiveGraphics3D. vrmlgen can be used to generate 3D charts and bar plots, scatter plots with density estimation contour surfaces, and visualizations of height maps, 3D object models and parametric functions. For greater flexibility, the user can also access low-level plotting methods through a unified interface and freely group different function calls together to create new higher-level plotting methods. Additionally, we present a web tool allowing users to visualize 3D data online and test some of vrmlgen's features without the need to install any software on their computer.

Tem_357 Harnessing the Power of Digital Transformation, Artificial Intelligence and Big Data Analytics with Parallel Computing

Traditionally, 2D and especially 3D forward modeling and inversion of large geophysical datasets are performed on supercomputing clusters. This was due to the fact computing time taken by using PC was too time consuming. With the introduction of parallel computing, attempts have been made to perform computationally intensive tasks on PC or clusters of personal computers where the computing power was based on Central Processing Unit (CPU). It is further enhanced with Graphical Processing Unit (GPU) as the GPU has become affordable with the launch of GPU based computing devices. Therefore this paper presents a didactic concept in learning and applying parallel computing with the use of General Purpose Graphical Processing Unit (GPGPU) was carried out and perform preliminary testing in migrating existing sequential codes for solving initially 2D forward modeling of geophysical dataset. There are many challenges in performing these tasks mainly due to lack of some necessary development software tools, but the preliminary findings are promising. Traditionally, 2D and especially 3D forward modeling and inversion of large geophysical datasets are performed on supercomputing clusters. This was due to the fact computing time taken by using PC was too time consuming. With the introduction of parallel computing, attempts have been made to perform computationally intensive tasks on PC or clusters of personal computers where the computing power was based on Central Processing Unit (CPU). It is further enhanced with Graphical Processing Unit (GPU) as the GPU has become affordable with the launch of GPU based computing devices. Therefore this paper presents a didactic concept in learning and applying parallel computing with the use of General Purpose Graphical Processing Unit (GPGPU) was carried out and perform preliminary testing in migrating existing sequential codes for solving initially 2D forward modeling of geophysical dataset. There are many challenges in performing these tasks mainly due to lack of some necessary development software tools, but the preliminary findings are promising.Traditionally, 2D and especially 3D forward modeling and inversion of large geophysical datasets are performed on supercomputing clusters. This was due to the fact computing time taken by using PC was too time consuming. With the introduction of parallel computing, attempts have been made to perform computationally intensive tasks on PC or clusters of personal computers where the computing power was based on Central Processing Unit (CPU). It is further enhanced with Graphical Processing Unit (GPU) as the GPU has become affordable with the launch of GPU based computing devices. Therefore this paper presents a didactic concept in learning and applying parallel computing with the use of General Purpose Graphical Processing Unit (GPGPU) was carried out and perform preliminary testing in migrating existing sequential codes for solving initially 2D forward modeling of geophysical dataset. There are many challenges in performing these tasks mainly due to lack of some necessary development software tools, but the preliminary findings are promising

Mycobacterium abscessus-Induced Granuloma Formation Is Strictly Dependent on TNF Signaling and Neutrophil Trafficking

Mycobacterium abscessus is considered the most common respiratory pathogen among the rapidly growing non-tuberculous mycobacteria. Infections with M. abscessus are increasingly found in patients with chronic lung diseases, especially cystic fibrosis, and are often refractory to antibiotic therapy. M. abscessus has two morphotypes with distinct effects on host cells and biological responses. The smooth (S) variant is recognized as the initial airway colonizer while the rough (R) is known to be a potent inflammatory inducer associated with invasive disease, but the underlying immunopathological mechanisms of the infection remain unsolved. We conducted a comparative stepwise dissection of the inflammatory response in S and R pathogenesis by monitoring infected transparent zebrafish embryos. Loss of TNFR1 function resulted in increased mortality with both variants, and was associated with unrestricted intramacrophage bacterial growth and decreased bactericidal activity. The use of transgenic zebrafish lines harboring fluorescent macrophages and neutrophils revealed that neutrophils, like macrophages, interact with M. abscessus at the initial infection sites. Impaired TNF signaling disrupted the IL8-dependent neutrophil mobilization, and the defect in neutrophil trafficking led to the formation of aberrant granulomas, extensive mycobacterial cording, unrestricted bacterial growth and subsequent larval death. Our findings emphasize the central role of neutrophils for the establishment and maintenance of the protective M. abscessus granulomas. These results also suggest that the TNF/IL8 inflammatory axis is necessary for protective immunity against M. abscessus and may be of clinical relevance to explain why immunosuppressive TNF therapy leads to the exacerbation of M. abscessus infections

Pristup integraciji tehničkih prostora zasnovan na preslikavanjima iinženjerstvu vođenom modelima

In order to automate development of integration adapters in industrial settings, a model-driven approach to adapter specification is devised. In this approach, a domain-specific modeling language is created to allow specification of mappings between integrated technical spaces. Also proposed is the mapping automation engine that comprises reuse and alignment algorithms. Based on mapping specifications, executable adapters are automatically generated and executed. Results of approach evaluations indicate that it is possible to use a model-driven approach to successfully integrate technical spaces and increase the automation by reusing domainspecific mappings from previously created adapters.За потребе повећања степена аутоматизације развоја адаптера за интеграцију у индустријском окружењу, осмишљен је моделом вођен приступ развоју адаптера. У оквиру овог приступа развијен је наменски језик за спецификацију пресликавања између техничких простора који су предмет интеграције. Приступ обухвата и алгоритме за поравнање и поновно искориштење претходно креираних пресликавања са циљем аутоматизације процеса спецификације. На основу креираних пресликавања, могуће je аутоматски генерисати извршиви код адаптера. У испитивањима приступа, показано је да је могуће успешно применити моделом вођен приступ у интеграцији техничких простора као и да је могуће успешно повећати степен аутоматизације поновним искоришћењем претходно креираних пресликавања.Za potrebe povećanja stepena automatizacije razvoja adaptera za integraciju u industrijskom okruženju, osmišljen je modelom vođen pristup razvoju adaptera. U okviru ovog pristupa razvijen je namenski jezik za specifikaciju preslikavanja između tehničkih prostora koji su predmet integracije. Pristup obuhvata i algoritme za poravnanje i ponovno iskorištenje prethodno kreiranih preslikavanja sa ciljem automatizacije procesa specifikacije. Na osnovu kreiranih preslikavanja, moguće je automatski generisati izvršivi kod adaptera. U ispitivanjima pristupa, pokazano je da je moguće uspešno primeniti modelom vođen pristup u integraciji tehničkih prostora kao i da je moguće uspešno povećati stepen automatizacije ponovnim iskorišćenjem prethodno kreiranih preslikavanja

Development of a complete advanced computational workflow for high-resolution LDI-MS metabolomics imaging data processing and visualization

La imatge per espectrometria de masses (MSI) mapeja la distribució espacial de les molècules en una mostra. Això permet extreure informació Metabolòmica espacialment corralada d'una secció de teixit. MSI no s'usa àmpliament en la metabolòmica espacial a causa de diverses limitacions relacionades amb les matrius MALDI, incloent la generació d'ions que interfereixen en el rang de masses més baix i la difusió lateral dels compostos. Hem desenvolupat un flux de treball que millora l'adquisició de metabòlits en un instrument MALDI utilitzant un "sputtering" per dipositar una nano-capa d'Au directament sobre el teixit. Això minimitza la interferència dels senyals del "background" alhora que permet resolucions espacials molt altes. S'ha desenvolupat un paquet R per a la visualització d'imatges i processament de les dades MSI, tot això mitjançant una implementació optimitzada per a la gestió de la memòria i la programació concurrent. A més, el programari desenvolupat inclou també un algoritme per a l'alineament de masses que millora la precisió de massa.La imagen por espectrometría de masas (MSI) mapea la distribución espacial de las moléculas en una muestra. Esto permite extraer información metabolòmica espacialmente corralada de una sección de tejido. MSI no se usa ampliamente en la metabolòmica espacial debido a varias limitaciones relacionadas con las matrices MALDI, incluyendo la generación de iones que interfieren en el rango de masas más bajo y la difusión lateral de los compuestos. Hemos desarrollado un flujo de trabajo que mejora la adquisición de metabolitos en un instrumento MALDI utilizando un “sputtering” para depositar una nano-capa de Au directamente sobre el tejido. Esto minimiza la interferencia de las señales del “background” a la vez que permite resoluciones espaciales muy altas. Se ha desarrollado un paquete R para la visualización de imágenes y procesado de los datos MSI, todo ello mediante una implementación optimizada para la gestión de la memoria y la programación concurrente. Además, el software desarrollado incluye también un algoritmo para el alineamiento de masas que mejora la precisión de masa.Mass spectrometry imaging (MSI) maps the spatial distributions of molecules in a sample. This allows extracting spatially-correlated metabolomics information from tissue sections. MSI is not widely used in spatial metabolomics due to several limitations related with MALDI matrices, including the generation of interfering ions and in the low mass range and the lateral compound delocalization. We developed a workflow to improve the acquisition of metabolites using a MALDI instrument. We sputter an Au nano-layer directly onto the tissue section enabling the acquisition of metabolites with minimal interference of background signals and ultra-high spatial resolution. We developed an R package for image visualization and MSI data processing, which is optimized to manage datasets larger than computer’s memory using a mutli-threaded implementation. Moreover, our software includes a label-free mass alignment algorithm for mass accuracy enhancement

Data Standards for the Genomes to Life Program

Existing GTL Projects already have produced volumes of dataand, over the course of the next five years, will produce an estimatedhundreds, or possibly thousands, of terabytes of data from hundreds ofexperiments conducted at dozens of laboratories in National Labs anduniversities across the nation. These data will be the basis forpublications by individual researchers, research groups, andmulti-institutional collaborations, and the basis for future DOEdecisions on funding further research in bioremediation. The short-termand long-term value of the data to project participants, to the DOE, andto the nation depends, however, on being able to access the data and onhow, or whether, the data are archived. The ability to access data is thestarting point for data analysis and interpretation, data integration,data mining, and development of data-driven models. Limited orinefficient data access means that less data are analyzed in acost-effective and timely manner. Data production in the GTL Program willlikely outstrip, or may have already outstripped, the ability to analyzethe data. Being able to access data depends on two key factors: datastandards and implementation of the data standards. For the purpose ofthis proposal, a data standard is defined as a standard, documented wayin which data and information about the data are describe. The attributesof the experiment in which the data were collected need to be known andthe measurements corresponding to the data collected need to bedescribed. In general terms, a data standard could be a form (electronicor paper) that is completed by a researcher or a document that prescribeshow a protocol or experiment should be described in writing.Datastandards are critical to data access because they provide a frameworkfor organizing and managing data. Researchers spend significant amountsof time managing data and information about experiments using labnotebooks, computer files, Excel spreadsheets, etc. In addition, dataoutput format varies for different equipment and usually need to beformatted differently for the variety of computer programs used todisplay and analyze the data. If, however, data for a given type ofexperiment were converted from vendor format to a format defined by adata standard, then researchers and software developers could save time.In addition, if data and information describing how they were obtainedwere available in a consistent format throughout the GTL Program,comparison and integration of results would be facilitated and a datarepository could be built to encourage project-wide data mining.Datastandards also are essential for archiving data sets. If data are storedtogether with the experiment metadata (i.e., information about the data)in an 'information/data package', then the data retain their value due tothe accessibility of information about measurement and analysisprocedures.DOE's commitment to developing data standards for the GTLProgram is needed to ensure that the most value is obtained from DOE'sexpenditures on experimental work and to provide a data repository thatcan be used as the basis for on-going model development. By developingdata standards for experiments conducted as part of the GTL Program, DOEhas the opportunity to facilitate data sharing not only within the DOEcommunity, but also with research institutes through theworld

Novel lipidomic approaches to analyse glycerophospholipids and sphingolipids in complex mixtures using mass spectrometry

Ph.DDOCTOR OF PHILOSOPH

Evaluación de enfoques de implementación de lenguajes de dominio específico

Un lenguaje de dominio específico es un lenguaje de programación diseñado para ser útil para un conjunto específico de tareas, en contraste con los lenguajes de propósito general. Usar un lenguaje de dominio específico comprende riesgos y oportunidades. Se gana expresividad y se obtiene mayor productividad, pero por otro lado el costo de desarrollar un DSL suele ser alto. El presente trabajo de grado es una ampliación y a su vez una síntesis de todo el trabajo realizado dentro de un proyecto bilateral de colaboración entre nuestro país y Eslovenia sobre lenguajes de dominio específico, del cual formé parte. El proyecto se llevó a cabo entre la Facultad de Informática de la Universidad Nacional de La Plata y la Facultad de Ingeniería Eléctrica y Ciencias de la Computación de la Universidad de Maribor, Eslovenia. El objetivo del proyecto fue la investigación del proceso de desarrollo de lenguajes de dominio específico, principalmente las etapas de diseño e implementación. Se abordaron principalmente el estudio de (nuevos) patrones de diseño para DSLs y la evaluación de enfoques de implementación de DSLs con el fin de obtener pautas o guías generales para tal tarea. Este trabajo de grado está dirigido a los desarrolladores de lenguajes interesados en brindar soluciones para dominios específicos que tienen poca experiencia en esta tarea, o que buscan guías para la implementación de los lenguajes de dominio específico.Facultad de Informátic