The complete collection of published spectral line parameters of aluminum hydride and deuteride molecules in W@DIS and its parts are described. About 35 information sourses were created and about 60 papers were collected.
The self-broadening coefficients and CO<sub>2</sub>-broadening coefficients of lines of the main isotope species of SO<sub>2</sub> are estimated based on the analysis of literature data. The dependence of the self-broadening parameters on vibrational-rotational quantum numbers is evaluated. In the case of CO<sub>2</sub> broadening, the half-widths of lines are calculated using a semiempirical method based on a parametric modification of the impact semiclassical model; the model parameters were determined from the fit to experimental data.
Estimations of self-broadening, air-broadening and CO<sub>2</sub>-broadening coefficients of the main isotopic modification of H<sub>2</sub>S are performed. The result is presented as formulae describing the dependence of self-broadening, CO<sub>2</sub>- broadening and air-broadening coefficients on rotational quantum numbers of the lower state of a transition. The comparisons of our estimated self-broadening coefficients values with those from the HITRAN and GEISA databases are presented.
The current status of the W@DIS information system used for the systematization of spectroscopic data, including rovibronic transitions and energy levels, and data sources is reviewed, where the abbreviation W@DIS stands for Water Internet @ccesible Distributed Information System. Functionalities of W@DIS are outlined. The primary emphasis of W@DIS is on properties of data sources characterizing data quality. Several examples describe the interfaces used to create molecular spectral line lists and representation of binary relations between data sources and typical individuals of the ontology of information resources, states and transitions. The discussion employs the water molecule as an example.
Problems underlying a systematization of spectral data on the methanol molecule are formulated. Data on the energy levels and vacuum wavenumbers acquired from the published literature are presented in the form of information sources imported into the W@DIS information system. Sets of quantum numbers and labels used to describe the CH<sub>3</sub>OH molecular states are analyzed. The set of labels is different from universally accepted sets. A system of importing the data sources into W@DIS is outlined. The structure of databases characterizing transitions in an isolated CH<sub>3</sub>OH molecule is introduced and a digital library of the relevant published literature is discussed. A brief description is given of an imported data quality analysis and representation of the results obtained in the form of ontologies for subsequent computer processing.
The report presents a description of properties of published data on spectral lines parameters of deuterated isotopologues of hydrogen sulfide - HDS, HD<sup>34</sup>S, D<sub>2</sub>S, D<sub>2</sub> <sup>34</sup>S. Properties values characterizing data quality are calculated taking into account the validity criteria and credit estimation according to publishing criteria. Formalized criteria of data check based on the constraints and selection rules known from the vibrational-rotational theory, as well as an expert evaluation are utilized for validation of the original experimental transitions and energy levels. The consistent and accurate set of the vibration - rotation (VR) energy levels is derived based on the cleaned transitions. Published vibrational-rotational transitions and energy levels of considered molecules as well as the knowledge base are available in the Internet in W@DIS information system (IS).
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 trust1. 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/).
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.
This is a continuation of a series of papers on the systematization of spectroscopic information on a number of
atmospheric molecules (H<sub>2</sub>O , H<sub>2</sub>S , NH<sub>3</sub> , CO<sub>2</sub> , etc). The purpose of this work is to develop a
database and a knowledge base of phospine isotopologues. The data imported from publications are validated.
The technical aspect of the systematization implies its representation in the form of ontology (logical theory)
that provides an automatic check for the consistency of classes and class attribution of individuals.
Individuals in the knowledge base describe the properties of the published spectral line parameters.