В докладе обсуждаются методы анализа качества спектральных данных и оценка доверия экспертным данным и результаты их применения в ИС WDIS. Наряду с традиционными методами, используемыми при анализе качества первичных источников данных, обсуждается также метод декомпозиции экспертных источников данных, метод попарного сравнения упорядоченных массивов данных и использование эмпирических данных для фильтрации больших коллекций данных по величине допустимой разницы между уровнями энергии первичных источников данных и эмпирического источника. В докладе рассмотрены два типа интерфейсов для просмотра результатов анализа спектральных данных и оценки доверия экспертным данным. The report discusses methods for analyzing the quality of spectral data, trust assessment of expert data sources and the results of their application in the WDIS information system. Along with the traditional methods used in analyzing the quality of primary data sources, the method of decomposing expert data sources, the method of pairwise comparison of ordered data arrays, and the use of empirical data to filter large collections of data by the magnitude of the acceptable difference between the energy levels of primary data sources and an empirical source are also discussed. The report examines two types of interfaces for viewing the results of spectral data analysis and assessing trust in expert data.

A new line list transition for the water molecule is presented. The line lists is created on the basis of VoTe calculations using cutoff values of 25 000 cm–1 in transition wavenumber and J max = 50. Calculations use the high accuracy, empirical potential energy surface (PES) of Bubukina et al. LTP2011 and the CVR water dipole moment surface (DMS) of Lodi et al. (2011). Vibration–rotation energy levels up to J = 50 are computed using DVR3D; a novel method of labeling is used which allows more thorough labelling of the energy levels with approximate vibrational and rotational quantum numbers than previous water line lists.

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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.

A new spectroscopically determined potential energy surface (PES) for HD16O is presented, and rotational-vibrational transitions are calculated using it for low rotational quantum numbers J ≤ 4. This surface is constructed by adjusting a high-accuracy PES by fitting to experimental energy levels of nν3 and ν1 + nν3 types. Seven hundred and forty rotational levels with energies up to 25600 cm−1 and J ≤ 8 were used for the refinement. To improve the extrapolation properties of the empirical PES, the fitting was applied to experimental and ab initio energy levels.

The paper presents a description of properties of published spectral data on spectral lines' parameters of sulfur dioxide molecule and its isotopologues. These data were acquired from more than 150 publications for a period of 50 years. Data properties as well as data sources classification according to validity and trust criteria are presented in a form of an ontological knowledge base on information resources. Data source properties values are computed during the assessment of validity and trust(1). Published ro-vibrational transitions, energy levels, spectral lines' parameters, knowledge base on information resources of sulfur dioxide molecule and its isotopologues are available in the Internet accessible information system W@DIS (http://wadis.saga.iao.ru/).

A description of a distributed information computational system for atmospheric sciences is presented. The system is based on knowledge and presents the results of all the stages of data and knowledge creation from measuring spectral functions, radiation flows and inflows as well as chemical reactions' cross-sections to finding out the characteristics of atmospheric radiation and registering the interaction of radiation and chemical composition of the atmosphere. The major difference of the given ICS is the development of ontology of informational resources on atmospheric radiation, atmospheric chemistry and spectroscopy. This ontology would allow a user to get description information on data of these domains published in numerous articles.

A comparison of the atmospheric absorption calculated with different data banks of water vapour absorption lines is made. The HITRAN database, Barber-Tennyson line list (BT2), calculation of Partridge and Schwenke (PS) are considered. The contribution of H2O lines, absent in HITRAN, to the atmospheric transmission, calculated with 10 cm(-1) spectral resolution in the 10000-20000 cm(-1) spectral region is up to 1.5% for a vertical path and 4% for a solar zenith angle of 70 deg. The highest difference is observed in the 940 nm band. The incoming fluxes of solar radiation, measured by a rotating solar spectroradiorneter, were modeled with BT2 and HITRAN database. The difference between measured and calculated fluxes does not exceed the instrumental uncertainties. (C) 2009 Elsevier Inc. All rights reserved.

The urgency of creating the information-computational systems (ICS) on molecular spectroscopy follows from the circumstance that for some molecules the number of calculated energy levels counts hundreds of thousands, and the number of spectral lines sometimes reaches hundreds of millions. Publication of such data volumes in regular journals is inappropriate. Comparison of different calculated spectral characteristics or their comparison with experimental data beyond computer processing is hopeless. We find information systems to be an adequate form for holding such data volumes and a toolkit for handling them. Correct digital data processing requires appropriate sets of metadata arranged in the form of ontology of molecular spectroscopy. Our information system provides the data on spectral line parameters, water molecule energy levels, and absorption coefficients. Within this distributed IS one can solve two types of problems: manipulation with data and calculation of spectral functions. Among the latest experimental data in the IS there are data obtained at the Institute of Applied Physics RAS. To calculate the absorption coefficients for the molecules of carbonic acid gas, we take into consideration spectral line interference.

The data model used in the information system for molecular spectroscopy (http://saga.atmos. iao.ru) is described. The principal parts of the data model are fundamental molecular characteristics, spectral line parameters, and spectral functions. The data input system, allowing users to create their own data sets, is described. The relations between the parts of the data model are demonstrated by calculation of the absorption coefficient as an example.