Uploading Data for Gas Hydrate Add Dataset to a Repository
J Res Natl Inst Stand Technol. 2010 Mar-Apr; 115(2): 85–112.
NIST Gas Hydrate Research Database and Web Dissemination Channel
Abstract
To facilitate advances in application of technologies pertaining to gas hydrates, a freely available data resources containing experimentally derived information virtually those materials was developed. This work was performed by the Thermodynamic Enquiry Center (TRC) paralleling a highly successful database of thermodynamic and transport backdrop of molecular pure compounds and their mixtures. Population of the gas-hydrates database required development of guided data capture (GDC) software designed to catechumen experimental data and metadata into a well organized electronic format, likewise as a relational database schema to arrange all types of numerical and metadata within the scope of the project. To guarantee utility for the broad gas hydrate research community, TRC worked closely with the Commission on Information for Science and Technology (CODATA) task group for Data on Natural Gas Hydrates, an international data sharing effort, in developing a gas hydrate markup language (GHML). The fruits of these efforts are disseminated through the NIST Sandard Reference Data Programme [1] as the Clathrate Hydrate Physical Belongings Database (SRD #156). A web-based interface for this database, likewise as scientific results from the Mallik 2002 Gas Hydrate Production Research Well Program [2], is deployed at http://gashydrates.nist.gov.
Keywords: clathrate hydrate, database, gas hydrate, markup linguistic communication, thermophysical properties, web access
i. Introduction
The interdisciplinary field of gas hydrate research is undergoing rapid growth. Publication rates in peer-reviewed journals have displayed nearly exponential growth in the century following the discovery of hydrates in the laboratory, with more than than 3000 refereed publications every bit of the 1990s [three]. Much of the recent growth is due to the perceived value of methyl hydride clathrate as a non-petroleum-derived large-calibration energy resources [4]. Recent estimates of the earth's naturally-occurring hydrated methyl hydride vary widely, ranging from ii.5 × ten15 chiliad3 [five] to 1.2 × 1017 thousandiii [6] at standard temperature and pressure level, only the amount of organic carbon in hydrates can be conservatively estimated equally a gene of two greater than the total of all remaining petroleum and natural gas reserves [vii]. The remote locations where hydrate exists and the dispersed nature of the deposits have prevented development at present, only the perceived potential has encouraged many nations, including Nippon, Germany, Republic of india, Prc, Korea, Taiwan, Canada, and the United States to invest heavily in hydrate recovery programs.
Study of natural hydrate occurrences has shown that they typically be close to their thermodynamic stability limit [6], so slight changes in ambient temperature or force per unit area may issue in catastrophic release of methane, a potent greenhouse gas, with implications on global climatic change [viii] and seafloor slope stability [ix]. Massive releases of organic carbon to the atmosphere and mass extinction events during the Permian Triassic [10], Tardily Jurassic [eleven], Tardily Paleocene Thermal Maximum [12], and other eras are ofttimes continued to the sudden release of hydrated gas.
Publication rates of gas hydrate information are at present such that a diligent researcher could be easily overwhelmed in attempting to maintain a broad understanding of the state of the art. One solution to this difficulty is the centralization of critically evaluated information sets. Such a database can facilitate understanding of naturally occurring hydrate interactions with geophysical processes, assistance in the application of hydrate knowledge to technologies involved in resource recovery and storage, and support the gas hydrate enquiry community in general. The developed database, the scope of which includes thermophysical and structural data, provides to researchers the ability to recall high quality, critically evaluated data, too equally to submit new information sets. By establishing the hydrate database at the U.s. National Plant of Standards and Technology (NIST) in Bedrock, Colorado, the viability of this project is secured well into the hereafter. A critically evaluated hydrate database is essential for eliminating data redundancies, highlighting central data gaps, and providing an assurance of data quality to aid inquiry efforts within the broader enquiry community.
The data-transfer approaches associated with this data capture and storage effort are beingness coordinated with CODATA, which has been developing (a) a markup linguistic communication called the Gas Hydrate Markup Language (GHML) [thirteen–xvi] for communicating gas hydrate data throughout the research community and (b) an international hydrate portal technology for centralized access to a number of database efforts. So that the information collected by this effort will exist available to such a portal, all database output is fully consistent with GHML. To aid in database access prior to the availability of such a portal, a land-of-the-art web interface was designed for the information archive. By apply of a number of technologies1 [17–20], a native applicationlike interface rendered by use of a traditional web browser was developed. This interface provides the capability to navigate through the data sets, view them with sortable tables, chart data sets against each other, and download each information fix to a local motorcar for additional analysis. This interface also provides access to the 2002 scientific results of the Mallik Gas Hydrate Production Enquiry Well Program [ii], reproduced with permission, and provides all capabilities of the viewing software previously developed for broadcasting with physical copies of the Mallik dataset.
2. Information Drove and Characterization
2.one General Data Collection and Characterization at TRC
This hydrate information resources development was undertaken by the Thermodynamics Research Center (TRC) [21] at NIST in Bedrock, Colorado. The database at the core of nearly all TRC activities is the NIST SOURCE Data Archival Arrangement (SOURCE) [22–23], which is one of the largest relational archival experimental data systems, currently including more than 120 properties (including chemical structural information) for pure compounds, mixtures, and chemical reactions, with data records numbering in the millions. All TRC developments are congenital upon the algebraic constraints of the Gibbs phase dominion, which specifies the number of free parameters necessary for a system to be thermodynamically well defined based on the number of chemic components and phases nowadays. The NIST ThermoData Engine software [24–25], developed at TRC, is the first full-scale implementation of the dynamic data evaluation concept [26]. TRC likewise has agreements with major publishers in the field of thermophysical properties for implementation of data quality assurance (DQA) procedures at the time of data submission by authors [27]. Authors provide their manuscripts and Data Summaries (defined chemical samples, methods, backdrop, and uncertainties) that are used at NIST with Guided Data Capture (GDC) software [28–29] for generation of structured data files. This arroyo assures that submitted data are in an appropriate format [30–32] and include sufficient supporting data to allow accurate reliability estimates. In addition, the NIST ThermoData Engine software is used to cheque the newly submitted data for consistency with the available literature and established prediction and correlation methods. Equally the gas hydrate database is a critically evaluated dynamic data ready, allowing for continuous updating and reliability analysis, the experience gleaned from these previous large-scale efforts was key in formulating approaches to complete the present task for gas hydrates.
ii.two Literature Archive
A primary task of this plan was the collection and characterization of a literature annal for gas hydrates. This collection had as its footing a big (3500 unique sources) electronic document archive originally assembled past Dr. E. D. Sloan. Now, the complete annal, maintained as electronic portable certificate format (PDF) files, contains approximately 6000 unique sources. The annal includes peer-reviewed journal articles, technical reports, master'southward theses, and doctoral dissertations in a number of languages with dates from the nowadays back to the 18th century. Of the full archive, approximately 300 documents were determined to contain independent thermophysical or crystallographic data that are sufficiently well-constrained for full holding specification within this projection. This literature archive continues to grow as new textile is published.
For the chore of reviewing this commodity set up and evaluating information content, the TRC Gas Hydrates Data Entry Facility was established in Jan 2008, paralleling the previously established TRC Information Entry Facility. This new group included four undergraduates in relevant technical fields from the University of Colorado at Bedrock and the Colorado School of Mines. Under the management of Dr. Kenneth Kroenlein of the TRC grouping, the students reviewed source materials, assembled an in-house citation database to rails documents, and collected information from those files following data collection protocols established for the proven TRC Data Entry Facility. The group functioned independently until May 2009, at which time it was folded into the TRC Data Entry Facility equally the information processing operation transitioned into a maintenance phase. The group continues to clarify newly obtained materials and will keep to add together them to the database as appropriate.
2.3. Guided Data Capture
Information from original information sources is non entered directly into the NIST SOURCE Data Archival System (SOURCE) but is captured or "compiled" in the form of batch information files (coded ASCII text). This allows application of all-encompassing completeness and consistency checks during the capture process before the data are loaded into the primal repository. Due to the complexity of the properties and chemical systems involved, extensive expertise has traditionally been required for information compilation. Moreover, expertise in data and measurements is needed to assess uncertainties for each holding value. In establishment of the Data Entry Facility at NIST, two major concerns were identified: (1) how to ensure quality of captured information with technically sound just inexperienced data compilers and (ii) how to minimize errors before the data are introduced into SOURCE. To meet these goals, interactive Guided Data Capture (GDC) software, written in Microsoft Visual Basic, was developed. The program guides data capture and provides convenient review and editing mechanisms. Undergraduate students involved in in-house data capture played, and go along to play, a primal function in development and testing of the GDC software.
GDC functions to guide inexperienced only technically competent individuals through the process of extracting information from the literature, ensuring abyss, validating the information through data definition, range checks, etc., and guiding initial uncertainty assessment to ensure consistency between compilers with diverse levels of feel. A central feature of the GDC software is capturing of data in close accord with customary original-certificate formats and leaving transformation to formalized data records within the scope of the software procedures. Thus, GDC relieves the compiler of the need for knowledge related to the structure of the SOURCE data arrangement, thereby eliminating mutual errors related to data types, length, letter example, and commanded codes. The users of GDC are scientists or students in a science or engineering science discipline with varying levels of experience, only with competence in the fields of chemical science and chemical engineering.
The GDC program was developed to serve as a powerful and comprehensive tool for in-house information capture operations, as well every bit a data-drove and transformation assist for authors of scientific and engineering publications. The original software, without support for gas hydrate property capture, is available for gratuitous downloading via the World wide web [29]. Comprehensive documentation for the software is included. The GDC software has features that let ready detection of inconsistencies and errors in reported data (erroneous compound identifications, typographical errors, etc.), resulting in improved integrity of the captured data over that given in the original sources. Additional information on the development of GDC can be plant in the literature [28].
In lodge to capture experimental data sets pertaining to samples of gas hydrate, the existing GDC software required significant modification. Whereas data normally processed through GDC are either for a pure compound or a mixture of a small number of well-divers compounds in well-defined ratios, a gas hydrate is a non-stoichiometric construction, where chemical composition may be undetermined, but which can still yield valuable data. Whereas it might be desirable to just dismiss such studies as unreliable, the comparative paucity of data precludes such a determination. The solution to this conflict was adamant to be the creation of an original data structure within the GDC framework that behaves in many ways like a new compound, divers by the combination of its constituents and known thermodynamic properties. With these modifications, the GDC software supports the capture and organization of information pertaining to bulk properties (e.1000., mass specific volume, thermal conductivity, estrus capacity at constant pressure per unit of measurement mass, speed of audio), phase equilibrium with an capricious number of components and phases, crystalline structure and enthalpy of hydrate decomposition for gas hydrates. In particular, the data format for crystalline construction represents an entirely new development within this software. The level of functionality thus attained represents significant progress towards a consummate GDC software package for gas-hydrate data.
The bones tree structure of GDC data (Fig. 1) is organized around that of the data source document. Following from that are definitions of chemical components in the systems presented within the citation and specific sample information with detailed purity information. A gas hydrate system is then defined by a combination of those chemic components (Fig. 2) and a gas hydrate sample is divers through the association of specific samples of those components, likewise equally the conditions under which the hydrate was formed, if appropriate (Fig. 3). It is but when all of this detailed data regarding purity of elective compounds is divers that measured properties are entered, assuasive for a meliorate understanding of the resultant data reliability.
Screen capture of tree structure for a gas hydrate sample characterization within GDC. Instance shown is for carbon dioxide + water, marsh gas + water and carbon dioxide + methyl hydride + water systems for hydrate + aqueous + vapor equilibria, extracted from Ref. [35].
Screen capture of GDC dialog for definition of a gas hydrate organisation for carbon dioxide + methane + water, extracted from Ref. [35].
Screen capture of GDC dialog for definition of a gas hydrate sample for carbon dioxide + methane + water, extracted from Ref. [35].
In guild to ensure a well defined thermodynamic state and to prevent storage of dependent variables as independent, the organization is constrained according to the Gibbs Phase Rule. For example, if a three-stage region is existence defined in a gas hydrate sample formed from iii guest molecules (Fig. 4), there exist two degrees of liberty in the organisation, and hence, two independent variables are required to define the organisation. Any additional information values at a point are and so dependant variables and original information about the system. The data for the arrangement are then recorded in an internal information table (Fig. 5). To foreclose transcription errors on the office of the data entry technician, data are copied directly from electronic versions of the source, either obtained via electronic distribution or via text recognition software applied to digitized material. Data consistency can then exist verified past use of native graphing capabilities (Fig. vi) within the GDC software.
Screen capture of GDC dialog for defining stage equilibrium constraints and variables on a given gear up of phase equilibrium information for carbon dioxide + methane + water, extracted from Ref. [35].
Screen capture of GDC dialog for inbound tabulated data associated with hydrate + aqueous + vapor phase equilibrium data for carbon dioxide + methyl hydride + water, extracted from Ref. [35].
Screen capture of natively-generated graph of data entered into GDC tabulated data dialog for pressure as a function of temperature for hydrate + aqueous + vapor phase equilibrium in methyl hydride + water system, extracted from Ref. [35].
Clathrate hydrates primarily occur in one of three crystalline structures (termed sI, sII and sH), although a number of more exotic configurations are known. The conformation assumed by a hydrate is primarily a function of the guest molecules, and is the most pregnant factor in determining hydrate stability boundaries. Characterizing crystal structure is a wholly novel improver to GDC intended for gas hydrate information collection. In order to maintain time to come extensibility, also as to collect detailed information almost the hydrate cage structure, information is stored regarding the crystallographic space grouping, unit cell dimensions, and both raw and candy information regarding the atom distribution (Fig. vii). This new data structure was modeled upon the Crystallographic Data File (CIF) information file format. CIF is an International Marriage of Crystallography (IUCr) standard used within the crystallographic community for communication of experimental results [33].
Screen capture of GDC dialog for storing crystallographic data, including space group, unit cell parameters and atom distribution for xenon + hydrogen sulfide + ii,2-dimethylpentane + h2o organisation (structure H), extracted from [36].
2.four. Database Compages
Establishment of a comprehensive information depository is one of the major challenges in implementation of the dynamic information evaluation concept. The NIST SOURCE Information Archival System [22–23] was designed and built to be such a depository for experimental thermophysical and thermochemical properties for organic compounds reported in the world'south scientific literature. The scope of the data system includes more than ane hundred defined properties for pure compounds, binary and ternary mixtures, and reacting systems. SOURCE now contains nigh four meg numerical values for this range of systems.
In designing data structures to accommodate the gas hydrate data sets, limitations of the existing SOURCE compages associated with the definitions of circuitous materials became credible. In guild to support these new relationships, too as those of ionic liquids, stereo-isomeric mixtures, and other complex samples, a new table structure was designed. The relationships for the total gas hydrate arrangement are shown broadly in Fig. 8, and the specific details required to define a complex are shown in Fig. 9. All gas-hydrate-specific tables are denoted by the "GH" prefix. To ascertain a chemical complex (table CMPLXID), a series of well-defined compounds (table CMPID) is associated with compositional information, if advisable, through a pin table (table CMPLXCOMP). Each complex is assigned an identifier that is unique between the CMPID and CMPLXID tables. This allows belongings information to be divers equivalently in either case, contained of whether it is associated with a pure compound or a circuitous organization. A gas hydrate complex entry is then associated with the literature source of its data through the unmodified, previously existing literature reference tables in the GHSYSREF tabular array. As purity information of the feedstock is relevant to the ultimate properties of a crystal sample, that information is tied to the system for each component through a gas-hydrate-specific GHSAMPLE tabular array.
Schematic representation of new SOURCE table structure and gas-hydrate-relevant tabular array substructure.
SOURCE tables relevant to defining a specific gas hydrate sample, dependant upon the literature source of the data, the chemical compounds present and the compositional purity of the feed materials.
If a written report is crystallographic in nature, a table entry is fabricated in tabular array GHSTRUCT (Fig. 10). This contains bones crystallographic data (infinite grouping, lattice parameters) in addition to experimental conditions (system temperature, system pressure, uncertainty in lattice parameters, methodology). If the interatomic spacing or Cartesian atomic distribution within the unit cell is reported, such information is stored in tables GHSTRUCTRAW or GHSTRUCTPROC, respectively. This data structure follows that of a Crystallographic Information File (CIF).
SOURCE tables relevant to defining data from crystallographic studies, including atomic distribution if reported.
Characterization of the complex phase equilibria for gas hydrates, necessary to properly specify the atmospheric condition of a thermophysical measurement, required meaning extension to the existing SOURCE data storage format. Given that a gas hydrate system may contain from two to an arbitrarily large number of chemical components, a fixed table width, previously utilized to guarantee proper system constraint, becomes untenable with a gas-hydrate system. This is demonstrated readily with the application of the Gibbs stage rule to a hydrate-forming natural gas system in equilibrium with ocean-water. For an 8-component representation of bounding main water and an 8 component natural gas, this three-stage condition would require xv data values for proper constraint. Designing a single table to accommodate this set, in addition to information sets containing two compounds and four phases, would exist highly inefficient and inherently limited, if a more than complex ready were encountered subsequently.
The solution adopted here is shown in Fig. 11. Each data series from a given written report, defined to exist a prepare of measurements performed past ane experimental method on a arrangement with a prescribed set of phases nowadays, is uniquely defined in the GHDATASETS tabular array. Observed phases for this data set up are stored in the GHPHASELST table. As nearly all data points take temperature and pressure values associated with them, the principal central for a given data point is specified in the GHTP table. Any additional compositional information for that point is stored in the GHCOMPOSITION table, which stores not only the composition values and uncertainties, but too the identity of the compound measured and the associated phase. Data integrity for those composition data is checked by ensuring that the referenced phases and compounds are present in the system and GHSAMPLE data provided. Property data sets, such as speeds of sound or oestrus capacities, are stored in the GHPROP tabular array with similar constraints. The number of compounds, phases, and information values tin can then exist compared and the thermodynamic completeness of a ready, as expressed by the Gibbs phase rule, tin can exist adamant.
SOURCE tables relevant for defining thermodynamic state and property information, including temperature, pressure level and compositional data.
All GDC output files generated by data compilers in the Gas Hydrates Data Entry Facility are uploaded into the SOURCE archive after each file is checked for consistency with the original source material by senior staff. When appropriate validating data are available, new results are verified against stored values, providing integrity checks on celebrated data, as well as providing verification for new data. At present, the database contains most 12,000 private experimental data points for about 150 compounds spanning 400 different chemical systems.
iii. Data Dissemination Channels
3.1 Gas Hydrate Markup Language
A thermodynamic property information annal represents a key foundation for evolution and improvement of all chemical process technologies. Still, rapid growth in the number of custom-designed software tools for technology applications has created an interoperability problem between the formats and structures of thermodynamic data files and required input/output structures for the software applications. Establishment of efficient means for thermodynamic data communications is disquisitional for provision of solutions to such technological challenges as elimination of data processing redundancies, creation of comprehensive data archives, and rapid data propagation from measurement to data management system and from information management organization to engineering application. Taking into account the multifariousness of thermodynamic data and the numerous methods of their reporting an d presentation, information technology is apparent that standardization of thermodynamic data communications is a complex task.
A component of the piece of work performed consisted of reconciling the GHMLv1.0 schema [13–16], an XML format developed prior to this project for communication of gas hydrate data, and ThermoML [30–32], the IUPAC standard for experimental and critically evaluated thermodynamic property data communication and storage. The structure of ThermoML is based on rational storage of property data with the origin of the information as a major component of the organization construct. The early efforts in the development of GHML attempted to at most only minimally disturb the published data structure and maintained a serial of parallel (i.eastward., non-intersecting) sections that described various types of property data ("field" [14], "laboratory" [fifteen], and "modeling" [16]). Consistency with ThermoML was effected primarily via modification of the laboratory section and the addition of citation information. Given the general inconsistency in style and nomenclature across the different sections present in the initial schema, an try in reformulating the laboratory section was put toward rectifying this disparity. As development of GHML is an international effort under the auspices of the International Council for Science's Committee on Information for Science and Technology (CODATA), whatever proposed schema must exist approved past that trunk. The rectified "laboratory" section was canonical at a meeting of the CODATA Hydrate Database Steering Committee on October 27, 2007, with the note that additional unification across the disparate GHML branches was desirable.
Exam of additional data sets across the range of disciplines associated with gas-hydrate studies revealed a range of information that was unsupported by both GHMLv1.0 and the newly revised version, and it was non articulate that these data could be represented past reasonable extensions to either format. For example, particle distribution studies performed by Medioli for the 2002 Mallik enquiry well [2] would have required creating new information fields for all but ane of the reported sets, and repetition of this redesign process would have been required for almost new data sets. In response, a significant modification of GHML was formulated which combined the FieldData, LabData and ModelData elements into a single DataSet element (Fig. 12). Rather than specifying the structure of datasets to be encoded within the XML Schema Definition (XSD), this DataSet element specifies the encoding for metadata common to many dissimilar datasets, in the wide categories literature citation (Fig. thirteen), investigation details (Fig. 14), chemical compound information (Fig. fifteen), and sample history (Fig. 16), so specifies the data system of a formatted data-tuple (doubly-delimited listing) through the inclusion of data labels that include appropriate attributes to maintain data relationships (Fig. 17); for instance, a mole fraction information series includes relational data to specify a compound beingness measured and its associated phase (Fig. eighteen). This evolution was discussed at the 6th International Conference on Gas Hydrates in 2008 [34].
GHML commendation element, consequent with ThermoML.
GHML investigation element.
Sample data category from GHML, specifically the ChemicalData subtype.
The 2008 revision of GHML is being used as the basis for the current web-dissemination technology evolution efforts underway by the CODATA Hydrate Database Task Group. It is expected that by providing a uniform model for data and metadata communication for the gas hydrates community, communication across the varied disciplines associated with these studies can be improved and scientific progress in the field tin be facilitated.
3.2 World Wide Web-based Data Dissemination
A web-based interface specific to the Clathrate Hydrate Physical Property Database was developed to guarantee free and open up access to the data resource upon completion of primary development, independent of CODATA progress. The footing for the web interface is Google Spider web Toolkit [17], an open source set of tools for generation of circuitous JavaScript forepart-finish applications from Coffee source code. This set of tools was used to couple server-side database interaction to a clientside user interface built with the Ext JS [18] graphical JavaScript libraries and coupled together with open-source GWT-Ext libraries [xix].
This choice of technologies allows for an interactive user feel more akin to a desktop awarding than with traditional web technologies. Traditional spider web-based database interfaces support simple search and display capabilities and require additional network transactions to modify data display. In dissimilarity, the advanced technologies underpinning this web interface let significantly more complex user interactions without an associated increase in required network traffic, usually the slowest step in any Www interaction. For case, the web interface supports complex queries regarding combinations of chemical compounds through dynamically populated and readily searchable lists of chemical compounds (Fig. xix). One time a user has specified search criteria, the client interface downloads the associated datasets to the client and no further server interactions are necessary. The retrieved datasets dynamically populate a tree based structure (Fig. twenty), based upon chemical composition and literature source. The user tin can see information on the compounds involved in the systems of interest, including a two-dimensional structural representation (Fig. 21) and full citation information (Fig. 22). The user can display the datasets of interest in interactive tables (Fig. 23) that permit the user to sort data every bit desired. All information can be displayed graphically (Fig. 24), and the user can control axis scale, select logarithmic or changed scaling (Fig. 25), and re-characterization datasets or chart objects as desired (Fig. 26). Finally, all datasets can exist downloaded in a commonly accessible format (Fig. 27) for off-line processing by the user.
Screenshot from spider web interface, demonstrating a search for a chemical organization, including chemical compound filtering.
Screenshot from web interface, demonstrating search results for chemic system including dynamically populated tree..
Screenshot from spider web interface, demonstrating display of compound information, associated with a given chemical system..
Screenshot from web interface, demonstrating brandish of full citation information for a given data set.
Screenshot from web interface, demonstrating tabular display of data, including sorting capability.
Screenshot from spider web interface, demonstrating Arrhenius plot of propane + water phase equilibria.
Screenshot from web interface, demonstrating nautical chart options menu for native charting capability.
Screenshot from web interface, demonstrating dataset options carte du jour for native charting capability.
Screenshot from web interface, demonstrating downloaded table file with original table inside web viewer context.
In add-on to providing access to the archive of clathrate hydrate physical properties, users can also freely admission the 2002 scientific results from the Mallik Gas Hydrate Production Inquiry Well Programme [two], a novel exploration of the technical feasibility of natural gas production from a permafrost-based deposit of gas hydrates. These data are reproduced with explicit, written consent of the copyright holder (Natural Resources Canada). The web-based interface offers all interactive capabilities and access to all data available through the software distributed with the original materials without the need to install software locally or permanently download materials. This includes admission to all metadata, also as original tabulated data files (Fig. 28).
Screenshot from web interface, demonstrating table from 2002 Mallik scientific results with information methodology data displayed.
four. Summary
The NIST Thermodynamics Enquiry Heart has completed pattern, population, and publication to the World wide web of the Clathrate Hydrate Physical Property Database (NIST Standard Reference Database 156). This data resource is bachelor on a free and open up basis at the URL http://gashydrates.nist.gov. Information technology contains well defined and critically evaluated experimentally derived thermophysical and structural information for clathrate hydrates, including the complex systems associated with clathrate hydrates of natural gas. At present, the database contains almost 12,000 individual data points for virtually 150 compounds spanning 400 different chemic systems. The design of this database is derived from the structure of the SOURCE Data Archive and includes novel extensions to represent complex gas hydrate data sets in a well constrained mode. This interface as well provides access to the 2002 scientific results of the Mallik Gas Hydrate Production Enquiry Well Program, reproduced with permission, and provides all capabilities of the viewing software previously developed for broadcasting with physical copies of the project results.
Population of the Clathrate Hydrate Physical Belongings Database was supported by a gas hydrates library collected past TRC staff. Shortly at nearly 6000 documents, this literature archive volition go along to grow as new materials go available and volition continue to serve every bit a source of new results to be added to the database. The literature annal was cataloged past use of an internal database and experimental datasets were extracted past use of specially designed Guided Information Capture software, facilitating data collection by individuals who are technically competent only lack the wide experience unremarkably required to dissect complex thermophysical systems.
The original version of the gas hydrate markup language (GHMLv1.0) was modified significantly to meet the needs of the broadly based gas hydrate community. The range of data sets that can be represented was increased, support for citation information was added, and consistency with the IUPAC-standard ThermoML was included. This new GHML data format is now existence used in international data-sharing development efforts. Information technology is expected that in the time to come, GHML will serve as a major tool for information exchange beyond the boundaries of traditional academic disciplines within the gas hydrate community.
Information technology is expected that the Clathrate Hydrate Physical Holding Database, available on a free and open basis and accessible through the Globe Wide Web, will facilitate research on and development of technologies relevant to clathrate hydrates past providing reliable, critically evaluated data sets from the scientific literature and an intuitive interface for visualizing and comparing those data sets against i another.
Acknowledgments
The authors give thanks Drs. T. S. Collett and G. E. Claypoole for their invaluable communication during this development endeavour. This piece of work was supported with fiscal support from the National Free energy Technology Laboratory under U.S. Department of Energy award number DE-AI26-06NT42938.
Biography
•
About the authors: Ken Kroenlein, Vladimir Diky, Rob D. Chirico, Andrei Kazakov, Chris D. Muzny, and Michael Frenkel are members of the TRC Group in the Thermophysical Properties Segmentation of the NIST Chemic Science and Applied science Laboratory. The National Found of Standards and Technology is an agency of the U.South. Section of Commerce. Due east. Dendy Sloan, Jr. holds the Weaver Chair in chemical applied science and is the Director of the Centre for Hydrate research at the Colorado School of Mines.
Footnotes
oneCertain commercial equipment, instruments, or materials are identified in this paper to foster agreement. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the materials or equipment identified are necessarily the best available for the purpose.
5. References
[2] Dallimore SR, Medioli BE, Laframboise RR, Giroux D. Mallik 2002 Gas Hydrate Production Enquiry Well Plan: Well Data and Interactive Information Viewer; Appendix A in Scientific Results from the Mallik 2002 Gas Hydrate Product Research Well Programme, Mackenzie Delta, Northwest Territories, Canada. In: Dallimore SR, Collett TS, editors. Gelogical Survey of Canada, Bulletin 585. 2005. [Google Scholar]
[three] Sloan ED. Introductory overview: Hydrate knowledge evolution. American Mineralogist. 2004;89:1155–1161. [Google Scholar]
[iv] Methane Hydrate Research and Development Act of 2000, 30 U.s.a. Code 1902 note. Public Police force. 2000:106–193. [Google Scholar]
[5] Milkov AV. Global estimates of hydrate-bound gas in marine sediments: how much is actually out there? Earth-Science Reviews. 2004;66(three–4):183–197. [Google Scholar]
[six] Klauda JB, Sandler SI. Global Distribution of Methane Hydrate in Sea Sediment. Energy & Fuels. 2005;19:459–470. [Google Scholar]
[7] Radler Chiliad. World crude and natural gas reserves rebound in 2000. Oil & Gas Journal. 2000;98(51):121–123. [Google Scholar]
[8] Reagan MT, Moridis GJ. Oceanic gas hydrate instability and dissociation under climate change scenarios. Geophysical Research Letters. 2007;34:L22709. [Google Scholar]
[ix] Kvenvolden KA. Potential Effects of Gas Hydrate on Man Welfare. Proceedings of the National Academy of Sciences of the Usa. 1999;96(7):3420–3426. [PMC gratuitous article] [PubMed] [Google Scholar]
[10] Berner RA. Examination of Hypotheses for the Permo-Triassic Boundary Extinction by Carbon Bicycle Modeling. Proceedings of the National Academy of Sciences of the Usa of America. 2002;99(7):4172–4177. [PMC free article] [PubMed] [Google Scholar]
[eleven] Padden M, Weissert H, de Rafelis Chiliad. Evidence for Late Jurassic release of methane from gas hydrate. Geology. 2001;29(3):223–226. [Google Scholar]
[12] Dickens GR. Carbon addition and removal during the Belatedly Palaeocene Thermal Maximum: basic theory with a preliminary treatment of the isotope record at ODP Site 1051. Blake Olfactory organ, Geological Society, London, Special Publications. 2001;183:293–305. [Google Scholar]
[13] Sloan D, Kuznetsov F, Lal One thousand, Loewner R, Makogon Y, Moridis One thousand, Ripmeester J, Royer J, Smith T, Tohidi B, Uchida T, Wang J, Wang W, Xiao Y. A Hydrate Database: Vital to the Technical Customs. Data Science Journal. 2007;half-dozen(Gas Hydrate Result):GH1–GH5. [Google Scholar]
[14] Löwner R, Cherkashov G, Pecher I, Makogon YF. Field Data and the Gas Hydrate Markup Linguistic communication. Data Scientific discipline Journal. 2007;vi(Gas Hydrate Issue):GH6–GH17. [Google Scholar]
[fifteen] Smith T, Ripmeester J, Sloan D, Uchida T. Gas Hydrate Markup Language: Laboratory Information. Data Science Journal. 2007;6(Gas Hydrate Issue):GH18–GH24. [Google Scholar]
[16] Wang W, Moridis One thousand, Wang R, Xiao Y, Li J. Modeling Hydrates and the Gas Hydrate Markup Linguistic communication. Information Science Journal. 2007;6(Gas Hydrate Issue):GH25–GH36. [Google Scholar]
[18] Ext—A foundation you can build on. http://www.extjs.com/ (2009) [Accessed 4th Nov 2009]
[nineteen] GWT—Ext Widget Library. http://gwt-ext.com/ [Accessed November 16, 2009]
[21] TRC Group—NIST Thermophysical Properties Division. http://world wide web.trc.nist.gov/ (November 2007) [Accessed 4th November 2009]
[22] Frenkel M, Dong Q, Wilhoit RC, Hall KR. TRC SOURCE Database: A Unique Tool for Automatic Production of Data Compilations. International Periodical of Thermophysics. 2001;22(ane):215–226. [Google Scholar]
[23] Yan Ten, Dong Q, Frenkel M, Hall KR. Window-Based Applications of TRC Databases: Structure and Internet Distribution. International Journal of Thermophysics. 2001;22(1):227–241. [Google Scholar]
[24] Frenkel M, Chirico RD, Diky V, Yan X, Dong Q, Muzny C. ThermoData Engine (TDE): Software Implementation of the Dynamic Information Evaluation Concept. Periodical of Chemical Information and Modeling. 2005;45(4):816–838. [PubMed] [Google Scholar]
[26] (a) Wilhoit RC, Marsh KN. Future Directions for Data Compilations. International Periodical of Thermophysics. 1999;20(i):247–255. [Google Scholar] (b) Frenkel M. In: Dynamic Compilation: A Key Concept for Hereafter Thermophysical Data Evaluation, in Forum 2000: Fluid Properties for New Technologies—Connecting Virtual Design with Physical Reality. Rainwater JC, Friend DG, Hanley HJM, Harvey AH, Holcomb CD, Laesecke A, Magee JW, Muzny C, editors. Gaithersburg, Medico: 2001. pp. 83–84. (NIST Special Publication 975). [Google Scholar]
[27] Cummings PT, de Loos T, O'Connell JP, Haynes WM, Friend DG, Mandelis A, Marsh KN, Brownish PL, Chirico RD, Goodwin ARH, Wu J, Weir RD, Trusler JPM, Pádua A, Rives 5, Schick C, Vyazovkin S, Hansen LD. Joint Statement of Editors of Journals Publishing Thermophysical Property Information, Process for Article Submission for The Journal of Chemic Thermodynamics, Fluid Phase Equilibria. International Periodical of Thermophysics, Thermochimica Acta, and Journal of Chemical Engineering science Data, Fluid Phase Equilibria. 2009;276(2):165–166. [Google Scholar] International Journal of Thermophysics. 2009;30(2):371–373. [Google Scholar] Journal of Chemic and Engineering Data. 2009;54(i):2–3. [Google Scholar] Journal of Chemical Thermodynamics. 2009;41(5):575–576. [Google Scholar] Thermochimica Acta. 2008;484(1–2):vii–viii. [Google Scholar]
[28] Diky VV, Chirico RD, Wilhoit RC, Dong Q, Frenkel M. Windows-Based Guided Information Capture Software for Mass-Scale Thermophysical and Thermochemical Property Information Collection. Periodical of Chemical Data and Information science. 2003;43:fifteen–24. [PubMed] [Google Scholar]
[30] Frenkel M, Chirico RD, Diky VV, Dong Q, Marsh KN, Dymond JH, Wakeham WA, Stein SE, Königsberger Eastward, Goodwin ARH. XML-Based IUPAC Standard for Experimental, Predicted, and Critically Evaluated Thermodynamic Property Data Storage and Capture (ThermoML) Pure and Applied Chemistry. 2006;78(3):541–612. [Google Scholar]
[33] Hall SR, Allen FH, Brown ID. The Crystallographic Information File (CIF)—A New Standard Archive File for Crystallography. Acta Crystallographica Department A. 1991;47(6):655–685. [Google Scholar]
[34] Kroenlein K, Löwner R, Wang W, Diky 5, Smith T, Muzny CD, Chirico RD, Kazakov A, Sloan ED, Frenkel 1000. Standardization and Software Infrastructure for Gas Hydrate Data Communications; Proceedings of the 6th International Conference on Gas Hydrates (ICGH 2008); Vancouver, British Columbia, CANADA. July half dozen–10 2008. [Google Scholar]
[35] Adisasmito S, Frank RJ, Sloan ED. Hydrates of Carbon Dioxide and Marsh gas Mixtures. Chemic and Engineering Information. 1991;36(1):68–71. [Google Scholar]
[36] Udachin KA, Ratcliffe CI, Enright GD, Ripmeester JA. Structure H Hydrate: a Single Crystal Diffraction Written report of two,2-dimethylpentane5(Xe, H2S)-34H20. Supramol Chem. 1997;viii:173. [Google Scholar]
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