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At least 721 records · Page 40

Network portal: a database for storage, analysis and visualization of biological networks

The ease of generating high-throughput data has enabled investigations into organismal complexity at the systems level through the inference of networks of interactions among the various cellular components (genes, RNAs, proteins and metabolites). The wider scientific community, however, currently has limited access to tools for network inference, visualization and analysis because these tasks often require advanced computational knowledge and expensive computing resources. We have designed the network portal (http://networks.systemsbiology.net) to serve as a modular database for the integration of user uploaded and public data, with inference algorithms and tools for the storage, visualization and analysis of biological networks. The portal is fully integrated into the Gaggle framework to seamlessly exchange data with desktop and web applications and to allow the user to create, save and modify workspaces, and it includes social networking capabilities for collaborative projects. While the current release of the database contains networks for 13 prokaryotic organisms from diverse phylogenetic clades (4678 co-regulated gene modules, 3466 regulators and 9291 cis-regulatory motifs), it will be rapidly populated with prokaryotic and eukaryotic organisms as relevant data become available in public repositories and through user input. The modular architecture, simple data formats and open API support community development of the portal.

59 BASIC BIOLOGICAL SCIENCES↗

RNAcentral: an international database of ncRNA sequences

The field of non-coding RNA biology has been hampered by the lack of availability of a comprehensive, up-to-date collection of accessioned RNA sequences. Here we present the first release of RNAcentral, a database that collates and integrates information from an international consortium of established RNA sequence databases. The initial release contains over 8.1 million sequences, including representatives of all major functional classes. A web portal (http://rnacentral.org) provides free access to data, search functionality, cross-references, source code and an integrated genome browser for selected species.

59 BASIC BIOLOGICAL SCIENCES↗

RNAcentral: A comprehensive database of non-coding RNA sequences

RNAcentral is a database of non-coding RNA (ncRNA) sequences that aggregates data from specialised ncRNA resources and provides a single entry point for accessing ncRNA sequences of all ncRNA types from all organisms. Since its launch in 2014, RNAcentral has integrated twelve new resources, taking the total number of collaborating database to 22, and began importing new types of data, such as modified nucleotides from MODOMICS and PDB. We created new species-specific identifiers that refer to unique RNA sequences within a context of single species. Furthermore, the website has been subject to continuous improvements focusing on text and sequence similarity searches as well as genome browsing functionality.

59 BASIC BIOLOGICAL SCIENCES↗

SCOPe: classification of large macromolecular structures in the structural classification of proteins—extended database

The SCOPe (Structural Classification of Proteins—extended, https://scop.berkeley.edu) database hierarchically classifies domains from the majority of proteins of known structure according to their structural and evolutionary relationships. SCOPe also incorporates and updates the ASTRAL compendium, which provides multiple databases and tools to aid in the analysis of the sequences and structures of proteins classified in SCOPe. Protein structures are classified using a combination of manual curation and highly precise automated methods. In the current release of SCOPe, 2.07, we have focused our manual curation efforts on larger protein structures, including the spliceosome, proteasome and RNA polymerase I, as well as many other Pfam families that had not previously been classified. Domains from these large protein complexes are distinctive in several ways: novel non-globular folds are more common, and domains from previously observed protein families often have N- or C-terminal extensions that were disordered or not present in previous structures. The current monthly release update, SCOPe 2.07–2018-10–18, classifies 90 992 PDB entries (about two thirds of PDB entries).

Biochemistry & Molecular Biology↗

Expansion of the tmRNA sequence database and new tools for search and visualization

Abstract Transfer–messenger RNA (tmRNA) contributes essential tRNA-like and mRNA-like functions during the process of trans-translation, a mechanism of quality control for the translating bacterial ribosome. Proper tmRNA identification benefits the study of trans-translation and also the study of genomic islands, which frequently use the tmRNA gene as an integration site. Automated tmRNA gene identification tools are available, but manual inspection is still important for eliminating false positives. We have increased our database of precisely mapped tmRNA sequences over 50-fold to 97 179 unique sequences. Group I introns had previously been found integrated within a single subsite within the TψC-loop; they have now been identified at four distinct subsites, suggesting multiple founding events of invasion of tmRNA genes by group I introns, all in the same vicinity. tmRNA genes were found in metagenomic archaeal genomes, perhaps a result of misbinning of bacterial sequences during genome assembly. With the expanded database, we have produced new covariance models for improved tmRNA sequence search and new secondary structure visualization tools.

59 BASIC BIOLOGICAL SCIENCES↗

First-principles equation of state database for warm dense matter computation

We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N, O, Ne, Na, Mg, Al, and Si as well as the compounds LiF , B 4 C , BN , CH 4 , CH 2 , C 2 H 3 , CH , C 2 H , MgO , and MgSiO 3 . For all these materials, we provide the pressure and internal energy over a density-temperature range from ~ 0.5 to 50 g cm - 3 and from ~ 10 4 to 10 9 K, which are based on ~ 5000 different first-principles simulations. We compute isobars, adiabats, and shock Hugoniot curves in the regime of L - and K -shell ionization. Invoking the linear mixing approximation, we study the properties of mixtures at high density and temperature. Furthermore, we derive the Hugoniot curves for water and alumina as well as for carbon-oxygen, helium-neon, and CH-silicon mixtures. We predict the maximal shock compression ratios of H 2 O , H 2 O 2 , Al 2 O 3 , CO , and CO 2 to be 4.61, 4.64, 4.64, 4.89, and 4.83, respectively. Finally we use the FPEOS database to determine the points of maximum shock compression for all available binary mixtures. We identify mixtures that reach higher shock compression ratios than their end members. We discuss trends common to all mixtures in pressure-temperature and particle-shock velocity spaces. In the Supplemental Material, we provide all FPEOS tables as well as computer codes for interpolation, Hugoniot calculations, and plots of various thermodynamic functions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Statistics on magnetic properties of Co compounds: A database-driven method for discovering Co-based ferromagnets

The search for new ferromagnetic compounds is often targeted at known structure families, particularly those containing iron, cobalt, and manganese. Here, we propose a method to expand this search to lesser-known structure types, using a database of experimental Curie and Néel temperatures. This study, in particular, illustrates the case of compounds containing the element cobalt, and we demonstrate how the use of such a database can lead to the discovery of ferromagnetic materials that had previously been overlooked. We report statistics from a literature survey of the magnetic properties of Co-based compounds with more than 33 at. % Co. We classify more than 13 000 compounds by structure type, cobalt content, and magnetic ground state. From these data, compounds TaCo 2 Ga, La 6 Co 13 Bi, and Nd 2 Co 3 were identified as potential ferromagnets, and we confirm their ferromagnetic ordering theoretically via first-principles calculations and experimentally via synthesis and characterization measurements. In addition, the analysis is focused on the collection of data trends and discovery of ferromagnetic materials with easy-axis magnetic anisotropy. Both known ferromagnetic materials with unknown magnetic anisotropy, and unstudied compounds were considered. From the subset of known ferromagnets with unknown anisotropy, the compound Co 2 Mg was synthesized, characterized, and determined to have easy-axis magnetic anisotropy at room temperature.

36 MATERIALS SCIENCE↗

Nonparametric Bayesian Modeling for Automated Database Schema Matching

The problem of merging databases arises in many government and commercial applications. Schema matching, a common first step, identifies equivalent fields between databases. We introduce a schema matching framework that builds nonparametric Bayesian models for each field and compares them by computing the probability that a single model could have generated both fields. Our experiments show that our method is more accurate and faster than the existing instance-based matching algorithms in part because of the use of nonparametric Bayesian models.

Bayesian↗

Resources, Training, and Education Under the Heliostat Consortium: Industry Gap Analysis and Building a Resource Database

Concentrating solar power is not a widely deployed or known technology area, and the heliostat workforce community in the United States is currently small, with knowledge and expertise not widely available. The resource, training, and education (RTE) topic within the Heliostat Consortium (HelioCon) was established to address this. RTE encompasses resources, practices, and programs to ensure that (1) newcomers to the heliostat development community have an adequate knowledge base and training to conduct R&D efforts, (2) outsiders to the field are provided with resources and opportunities to join the workforce, and (3) the workforce community is a productive, healthy, and fulfilling environment for all workers. In the first year of the project, a roadmap study was conducted, in which the major gaps in RTE were identified by consulting experts in the industry, with the top gap being the lack of public accessibility to concentrating solar-thermal power (CSP) knowledge. Here, to address this, the HelioCon team has been developing a centralized web-based resource database, containing a reference library, educational videos, lists of components suppliers and software/metrology tools, a power tower plant database, and information on existing standards/guidelines.

14 SOLAR ENERGY↗

SU-E-T-413: Experience-Based VMAT Plan Quality Database

Purpose: To quantify VMAT plan quality using a retrospective study of over 200 clinical treated VMAT plans created using the Eclipse Treatment Planning System to create benchmarks of plan quality for a few categories of treatment sites. Methods: Using a controlled phantom geometry, various dosimetric indices were investigated to quantify dosimetric plan quality as a function of isocenter displacement from center of mass, average path length, number of arcs and PTV proximity to critical structures. Beginning with published dosimetry indices from SRS and SBRT evaluations, UDI (Unified Dosimetry Index) and modified UDI were tested before creating a new factor VMAT-DI. VMAT-DI was developed within boundaries of this project and it includes renormalized factors of conformity index, coverage index, modified gradient index and homogeneity index as well as indices based on routine clinical practice such as absolute dose max index. The plans were then evaluated using the VMAT-DI such that benchmarks for planning could be created. Results: The majority of the plans evaluated could be assigned VMAT-DI values within a range for each treatment site. However, the outliers were results of difficult planning parameters such as very irregular targets, inhomogeneities or difficult to achieve critical structure constraints. To effectively use VMAT-DI for guidance, especially for prediction of the plan quality for body sites new to the practice, VMATDI database needs to be subdivided by target complexity and by body site index/average path length factor. Conclusion: An experienced-based VMAT-DI database can be used to help analyze plans before evaluation by the physician to show that it adheres to the clinical standards of previously treated VMAT plans which will make a guideline for concluding the optimization. The introduction of institution-wide clinical planning protocols, standardizing OAR naming and constraints will make it possible to incorporate a cumulative critical structure dosimetry index such as NTCP.

07 ISOTOPE AND RADIATION SOURCES↗

SU-E-QI-16: Reproducibility of Computed Tomography Quantitative Structural Features Using the FDA Thoracic Phantom Image Database

Purpose: To assess the reproducibility of quantitative structural features using images from the computed tomography thoracic FDA phantom database under different scanning conditions. Methods: Development of quantitative image features to describe lesion shape and size, beyond conventional RECIST measures, is an evolving area of research in need of benchmarking standards. Gavrielides et al. (2010) scanned a FDA-developed thoracic phantom with nodules of various Hounsfield units (HU) values, shapes and sizes close to vascular structures using several scanners and varying scanning conditions/parameters; these images are in the public domain. We tested six structural features, namely, Convexity, Perimeter, Major Axis, Minor Axis, Extent Mean and Eccentricity, to characterize lung nodules. Convexity measures lesion irregularity referenced to a convex surface. Previously, we showed it to have prognostic value in lung adenocarcinoma. The above metrics and RECIST measures were evaluated on three spiculated (8mm/-300HU, 12mm/+30HU and 15mm/+30HU) and two non-spiculated (8mm/+100HU and 10mm/+100HU) nodules (from layout 2) imaged at three different mAs values: 25, 100 and 200 mAs; on a Phillips scanner (16-slice Mx8000-IDT; 3mm slice thickness). The nodules were segmented semi-automatically using a commercial software tool; the same HU range was used for all nodules. Results: Analysis showed convexity having the lowest maximum coefficient of variation (MCV): 1.1% and 0.6% for spiculated and non-spiculated nodules, respectively, much lower compared to RECIST Major and Minor axes whose MCV were 10.1% and 13.4% for spiculated, and 1.9% and 2.3% for non-spiculated nodules, respectively, across the various mAs. MCVs were consistently larger for speculated nodules. In general, the dependence of structural features on mAs (noise) was low. Conclusion: The FDA phantom CT database may be used for benchmarking of structural features for various scanners and scanning conditions; we used only a small fraction of available data. Our feature convexity outperformed other structural features including RECIST measures.

60 APPLIED LIFE SCIENCES↗

TU-A-12A-04: Quantitative Texture Features Calculated in Lung Tissue From CT Scans Demonstrate Consistency Between Two Databases From Different Institutions

Purpose: To evaluate the consistency of computed tomography (CT) scan texture features, previously identified as stable in a healthy patient cohort, in esophageal cancer patient CT scans. Methods: 116 patients receiving radiation therapy (median dose: 50.4Gy) for esophageal cancer were retrospectively identified. For each patient, diagnostic-quality pre-therapy (0-183 days) and post-therapy (5-120 days) scans (mean voxel size: 0.8mm×0.8mm×2.5mm) and a treatment planning scan and associated dose map were collected. An average of 501 32x32-pixel ROIs were placed randomly in the lungs of each pre-therapy scan. ROI centers were mapped to corresponding locations in post-therapy and planning scans using the displacement vector field output by demons deformable registration. Only ROIs with mean dose <5Gy were analyzed, as these were expected to contain minimal post-treatment damage. 140 texture features were calculated in pre-therapy and post-therapy scan ROIs and compared using Bland-Altman analysis. For each feature, the mean feature value change and the distance spanned by the 95% limits of agreement were normalized to the mean feature value, yielding normalized range of agreement (nRoA) and normalized bias (nBias). Using Wilcoxon signed rank tests, nRoA and nBias were compared with values computed previously in 27 healthy patient scans (mean voxel size: 0.67mm×0.67mm×1mm) acquired at a different institution. Results: nRoA was significantly (p<0.001) larger in cancer patients than healthy patients. Differences in nBias were not significant (p=0.23). The 20 features identified previously as having nRoA<20% for healthy patients had the lowest nRoA values in the current database, with an average increase of 5.6%. Conclusion: Despite differences in CT scanner type, scan resolution, and patient health status, the same 20 features remained stable (i.e., low variability and bias) in the absence of disease changes for databases from two institutions. Identification of these features is the first step towards quantifying radiation-induced changes between preand post-therapy scans. Supported, in part, by NIH Grant Nos. S10 RR021039, and P30 CA14599, the Virginia and D. K. Ludwig Fund for Cancer Research, Imaging Research Institute, Biological Sciences Division, The University of Chicago, and The Institute for Translational Medicine Pilot Award, The University of Chicago.

60 APPLIED LIFE SCIENCES↗

SU-F-P-10: A Web-Based Radiation Safety Relational Database Module for Regulatory Compliance

Purpose: Maintaining compliance with Radioactive Materials Licenses is inherently a time-consuming task requiring focus and attention to detail. Staff tasked with these responsibilities, such as the Radiation Safety Officer and associated personnel must retain disparate records for eventual placement into one or more annual reports. Entering results and records in a relational database using a web browser as the interface, and storing that data in a cloud-based storage site, removes procedural barriers. The data becomes more adaptable for mining and sharing. Methods: Web-based code was written utilizing the web framework Django, written in Python. Additionally, the application utilizes JavaScript for front-end interaction, SQL, HTML and CSS. Quality assurance code testing is performed in a sequential style, and new code is only added after the successful testing of the previous goals. Separate sections of the module include data entry and analysis for audits, surveys, quality management, and continuous quality improvement. Data elements can be adapted for quarterly and annual reporting, and for immediate notification of user determined alarm settings. Results: Current advances are focusing on user interface issues, and determining the simplest manner by which to teach the user to build query forms. One solution has been to prepare library documents that a user can select or edit in place of creation a new document. Forms are being developed based upon Nuclear Regulatory Commission federal code, and will be expanded to include State Regulations. Conclusion: Establishing a secure website to act as the portal for data entry, storage and manipulation can lead to added efficiencies for a Radiation Safety Program. Access to multiple databases can lead to mining for big data programs, and for determining safety issues before they occur. Overcoming web programming challenges, a category that includes mathematical handling, is providing challenges that are being overcome.

61 RADIATION PROTECTION AND DOSIMETRY↗

Description of Emission Processes in Molecular Gases Based with the HITRAN Database

Methods for calculating the emission characteristics of a molecular gas in vibrational–rotational transitions involving information collected in the HITRAN database have been discussed. It has been shown that a series of vibrational–rotational transitions induced by the absorption of photons by CO{sub 2} molecules lead to the formation of unstable autoionizing states. Algorithms for calculating the partial absorption coefficients and radiation fluxes from the bulk of the molecular gas have been developed involving the HITRAN database. Advantages and disadvantages of this approach for calculating the emission characteristics of molecular gas layers have been discussed. The results have been demonstrated in application to carbon dioxide and methane in the Earth’s atmosphere.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The tundra phenology database: more than two decades of tundra phenology responses to climate change

Observations of changes in phenology have provided some of the strongest signals of the effects of climate change on terrestrial ecosystems. The International Tundra Experiment (ITEX), initiated in the early 1990s, established a common protocol to measure plant phenology in tundra study areas across the globe. Today, this valuable collection of phenology measurements depicts the responses of plants at the colder extremes of our planet to experimental and ambient changes in temperature over the past decades. The database contains 150 434 phenology observations of 278 plant species taken at 28 study areas for periods of 1–26 years. Here we describe the full data set to increase the visibility and use of these data in global analyses and to invite phenology data contributions from underrepresented tundra locations. Portions of this tundra phenology database have been used in three recent syntheses, some data sets are expanded, others are from entirely new study areas, and the entirety of these data are now available at the Polar Data Catalogue (https://doi.org/10.21963/13215).

54 ENVIRONMENTAL SCIENCES↗

GOTTCHA Database, Version 1

One major challenge in the field of shotgun metagenomics is the accurate identification of the organisms present within the community, based on classification of short sequence reads. Though microbial community profiling methods have emerged to attempt to rapidly classify the millions of reads output from contemporary sequencers, the combination of incomplete databases, similarity among otherwise divergent genomes, and the large volumes of sequencing data required for metagenome sequencing has led to unacceptably high false discovery rates (FDR). Here we present the application of a novel, gene-independent and signature-based metagenomic taxonomic profiling tool with significantly smaller FDR, which is also capable of classifying never-before seen genomes into the appropriate parent taxa.The algorithm is based upon three primary computational phases: (I) genomic decomposition into bit vectors, (II) bit vector intersections to identify shared regions, and (III) bit vector subtractions to remove shared regions and reveal unique, signature regions.In the Decomposition phase, genomic data is first masked to highlight only the valid (non-ambiguous) regions and then decomposed into overlapping 24-mers. The k-mers are sorted along with their start positions, de-replicated, and then prefixed, to minimize data duplication. The prefixes are indexed and an identical data structure is created for the start positions to mimic that of the k-mer data structure.During the Intersection phase -- which is the most computationally intensive phase -- as an all-vs-all comparison is made, the number of comparisons is first reduced by four methods: (a) Prefix restriction, (b) Overlap detection, (c) Overlap restriction, and (d) Result recording. In Prefix restriction, only k-mers of the same prefix are compared. Within that group, potential overlap of k-mer suffixes that would result in a non-empty set intersection are screened for. If such an overlap exists, the region which intersects is first reduced by performing a binary search of the boundary suffixes of the smaller set into the larger set, which defines the limits of the zipper-based intersection process. Rather than recording the actual k-mers of the intersection, another data structure of identical "shape" is created which consists of only bit vectors so that only a 1 or 0 will be stored in the location of the k-mer suffix that was found in the intersection. This reduces the amount of data generated and stored considerably.During the Subtraction phase, relevant intersection bitmasks are first unionized together to form a single bitmask which is then applied over the original genome to reveal only those regions of the genome that are unique. These regions are then exported to disk in FASTA format and used in the application of determining the constituents of an unknown metagenomic community.The DATABASE provided is the result of the algorithm described.

Freitas, Tracey↗

NaTGenPD (National Thermal Generator Performance Database)

The National Thermal Generator Performance Database (NaTGenPD) is a code base used for the processing (extraction, cleaning, filtering, and fitting) and analysis of EPA CEMS data to produce a National Thermal Generator Performance Database.

Buster, Grant↗

Building Performance Database API (BPD API) v2.1

The Building Performance Database (BPD) is the largest publicly-available source of measured energy performance data for buildings in the United States. It contains information about the building's energy use, location, and physical and operational characteristics. The BPD can be used by building owners, operators, architects and engineers to compare a building's energy efficiency against customized peer groups, identify energy efficiency opportunities, and set energy efficiency targets. It can also be used by energy efficiency program implementers and policymakers to analyze energy efficiency features and trends in the building stock. The BPD compiles data from various data sources, converts it into a standard format, cleanses and quality checks the data, and provides users with access to the data in a way that maintains anonymity for data providers. This software is the database and the Application Programming Interface (API). Users can utilize the BPD's data to develop their own applications using the API. Version 2.1 included a major update for multiple years of data and refactoring of code for faster queries.

Mathew, Paul↗