Alexander Fazliev

The Virtual Atomic and Molecular Data Centre (VAMDC) Consortium

The Virtual Atomic and Molecular Data Centre (VAMDC) Consortium is a worldwide consortium which federates atomic and molecular databases through an e-science infrastructure and an organisation to support this activity. About 90% of the inter-connected databases handle data that are used for the interpretation of astronomical spectra and for modelling in many fields of astrophysics. Recently the VAMDC Consortium has connected databases from the radiation damage and the plasma communities, as well as promoting the publication of data from Indian institutes. This paper describes how the VAMDC Consortium is organised for the optimal distribution of atomic and molecular data for scientific research. It is noted that the VAMDC Consortium strongly advocates that authors of research papers using data cite the original experimental and theoretical papers as well as the relevant databases.

VAMDC--The Virtual Atomic and Molecular Data Centre--A New Way to Disseminate Atomic and Molecular Data--VAMDC Level 1 Release

The Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu/) is a European‐Union‐funded collaboration between groups involved in the generation, evaluation, and use of atomic and molecular data. VAMDC aims to build a reliable, open, flexible and interoperable e‐science interface to existing atomic and molecular data. The project will cover establishing the core consortium, the development and deployment of the infrastructure and the development of interfaces to the existing atomic and molecular databases. This paper describes the organisation of the project and the achievements during its first year.

Information system for molecular spectroscopy. 5. Ro-vibrational transitions and energy levels of the hydrogen sulfide molecule

This work considers the verification, systematization, and publication in the W@DIS information system of all published data acquired at the moment by various authors from the analysis of high resolution, ro-vibrational spectra of hydrogen sulfide and its isotopologues. The system interface allows prompt and efficient search for any required information by specified criteria. The W@DIS information system, in its present state, contains the most complete and reliable information on ro-vibrational transitions and energy levels of the hydrogen sulfide molecule as compared with other databases. The data systematized in this work may serve as a source of information for problems of theoretical spectroscopy and chemistry, atmospheric problems, and other applications.

Ontology-Based Content Trust Support of Expert Information Resources in Quantitative Spectroscopy

An approach to assessing the content trust of information resources based on a publishing criterion has been developed and applied to several tens of spectroscopic expert datasets. The results represented as an OWL-ontology are shown to be accessible to programmable agents. The assessments enable the amount of measured and calculated trusted and distrusted data for spectroscopic quantities and ranges of their change in expert datasets to be determined. Building knowledge bases of this kind at virtual data centers intended for data intensive science will provide realization of an automatic selection of spectroscopic information resources exhibiting a high degree of trust.

An ontological description of states and transitions in quantitative spectroscopy

An ontological description of molecular states and transitions for quantitative spectroscopy is given wherein states and transitions with certain quantum numbers are characterized by all published values of the physical quantities related to six spectroscopic tasks. Sets of statements appearing in the description of states and transitions are examined, and the number of statements employed in descriptions of different types is estimated.

MARVEL analysis of the measured high-resolution rovibrational spectra of C2H2

44 325 measured and assigned transitions of H2S, the parent isotopologue of the hydrogen sulfide molecule, are collated from 33 publications into a single database and reviewed critically. Based on this information, rotation-vibration energy levels are determined for the ground electronic state using the Measured Active Rotational-Vibrational Energy Levels (Marvel) technique. The ortho and para principal components of the measured spectroscopic network of H2S are considered separately. The verified set of 25 293 orthoand 18 778 paraH2S transitions determine 3969 ortho and 3467 para energy levels. The 1email: katy.chubb.14@ucl.ac.uk 2email: j.tennyson@ucl.ac.uk Preprint submitted to Elsevier December 31, 2018 Marvel results are compared with alternative data compilations, including a theoretical variational linelist.

Information system for molecular spectroscopy: 6—systematization of spectral data on deutero-substituted isotopologues of the hydrogen sulfide molecule

Properties of data published on the spectral line parameters for deutero-substituted isotopologues of the hydrogen sulfide molecule (HDS, HD34S, D2S, and D234S) are described. Most properties follow from the results of vacuum wavenumber quality analysis. Two applications used for the data quality analysis in W@DIS information system are described. The results of computer-based data quality analysis of vacuum wavenumbers are completed by the expert evaluation of the quality of the same data set. The rotation-vibrational transitions and energy levels of deutero-substituted isotopologues of the hydrogen sulfide molecule are imported into the database; their properties are collected in the knowledge base and available in the W@DIS information system (http://wadis.saga.iao.ru/).

Systematization of Sources of Data on Spectral Line Parameters for the CO2 Molecule and Its Isotopologues in the W@DIS Information System

Spectral line profiles are used to process experimental spectra when solving the inverse problem of computing the collisional parameters of the profiles [1]. The difference in their shapes is due to different physical conditions (hard/soft collisions, high/low pressures, etc.). Numerous different profiles are used in the study of the spectral line parameters of carbon dioxide, methane, methyl halides, and other molecules. The diversity of the line profiles used in the systematization of spectral line parameters adds complexity to the structures of data available in information systems and to the structures of individuals involved in ontological descriptions of the spectral line properties, which characterize the line profiles. A brief classification of spectral line profiles and their parameters is given, and the results of the systematization of spectral data relating to different line profiles used in processing carbon dioxide spectra are presented. The line profiles available in the library are described, and a system is built for importing spectral line parameters derived from the solution of the direct and inverse problems. Computer software for an automatic description of the properties of the solutions imported has been developed. The basic properties of the spectral data compiled in the W@DIS information system provide a description of the outcome of the imported data quality assessment.

Ontological Description of Applied Tasks and Related Meteorological and Climate Data Collections

The use of the OWL-ontology of climate information resources on the web-GIS of the Institute of Monitoring of Climatic and Ecological Systems, Siberian Branch, Russian Academy of Sciences (IMCES SB RAS) for building an A-box of knowledge base used in an intelligent decision support system (IDSS) is considered in this work. A mathematical model is described, which is used for solution of the task of water freezing and ice melting on the Ob’ river. An example is given of the reduction problem solution with ontological description of the related input and output data of the task.

Information system for molecular spectroscopy: 7—systematization of information resources on the main isotopologue of the methanol molecule

Systematization of information resources in quantitative spectroscopy is performed using the methanol molecule as an example and applying the facilities of the W@DIS information system (W@DIS IS). The choice of quantum numbers for a methanol state is explained; brief descriptions of about 40 publications containing spectral characteristics of methanol and the description of main applications of W@DIS IS are given. The interfaces used for the analysis of consistency of wavenumbers in all data sources are described, as well as the interface of the application for forming the list of measured transitions.