The self-broadening coefficients and CO₂-broadening coefficients of lines of the main isotope species of SO₂ 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 CO₂ 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.

Risk analysis is traditionally accepted as a complex and critical activity in various contexts, such as strategic planning and software development. Given its complexity, several modeling approaches have been proposed to help analysts in representing and analyzing risks. Naturally, having a clear understanding of the nature of risk is fundamental for such an activity. Yet, risk is still a heavily overloaded and conceptually unclear notion, despite the wide number of efforts to properly characterize it, including a series of international standards. In this paper, we address this issue by means of an in-depth ontological analysis of the notion of risk. In particular, this analysis shows a surprising and important result, namely, that the notion of risk is irreducibly intertwined with the notion of value and, more specifically, that risk assessment is a particular case of value ascription. As a result, we propose a concrete artifact, namely, the Common Ontology of Value and Risk, which we employ to harmonize different conceptions of risk existing in the literature.

A preliminary version of the line list of dipole-allowed transition of the water molecule is presented. The line lists is created on the basis of VoTe calculations (Voronin, Tennyson et al. in preparation). The cut-of values used for this line list are:25000 cm^-1 in wavenmumber and 10-30 cm/molecule at T=296 K in intensity. Calculated line-lists are available on the site ftp://ftp.iao.ru/pub/VTT/VoTe/.

The results of critical evaluation of measured rotation-vibration line positions of ¹⁶OH in the X² Π state are presented. The analysis was carried out using the fundamental Rydberg-Ritz combination principle, for the available experimental data in the spectral range 101-10358 cm^-1. As a result, the precise set of 990 experimental energy levels of OH molecule in the interval 0-35665 сm^-1 was obtained. Comparisons with the HITRAN and with known calculated energy levels are discussed.

The ¹²CH₄ absorption spectra in the range between 6600 and 12000 cm^-1 have been recorded at 296 K and 200 K by the Fourier spectrometer IFS – 125M at pressures from 11 to 300 mbar, and spectral resolution 0.03 cm^-1. Low temperature cell with a length of 220 cm was used, which provided the threshold sensitivity to absorption of the order of 10^-7 cm^-1. Empirical values of the lower state energy level were derived from the intensity ratios of the lines measured at 200 K and 296 K. Line assignment of the the 3ν₃ band of the ¹²CH₄ molecule was performed. The parameters of Voigt contour (the line center, intensity) were determined using multi-fitting procedure at 296K.

This paper provides the results of selective systematization of about 55 compound plots, gathered from 41 publications on weakly bounded complexes of molecular nitrogen and oxygen. This systematization enables the system to organize semantic search of the processed spectral functions and internal integration of graphical resources for each of the molecular complexes.

The work done on the systematization of water molecule absorption cross-sections in W@DIS information system is reviewed. The collection of the water molecule spectral functions, GrafOnto system for working with collections of spectral function plots, and basic plot properties are briefly described. Examples of representations of different plot types for water vapor spectral functions are given.

Results of the work on systematization of scientific plots characterizing the spectral functions related to the continuum absorption of water vapor are discussed. The plots systematized are available for researchers in W@DIS (wadis.saga.iao.ru) information system. The plots can be used for the comparison both between them and with userdefined computed data and measurements.

Virtual Research Environment aimed at solving applied problems requiring reanalyzes and climatic projections data is presented. The environment is based on the three-levels information system. Specially discussed is integration into the Virtual Research Environment under development of a decision support system employing an ontology knowledge base aimed at facilitation of related to climate change impact applied tasks solving.

A prototype of an information computer system for decision making support is described. The system is based on a simple 1D model of non-stationary thermal conductivity for the calculation of detailed temperature profiles from the permafrost depth. Numerical forecast data on the temperature near the Earth's surface from the databank of IMCES SB RAS are used as boundary conditions. An approach to the correct choice of climatic and meteorological quantities from the databank during the solution of applied climatic problems is considered separately. Incorrectness is due to semantic uncertainty, both of data in the databank and in the intensional of input data required for solution of applied problems. For this choice, we suggested to use the formalized taxonomy of WMO meteorological parameters in the form of OWLontology. A version of this ontology is presented, which is used for the work with the databank of IMCES SB RAS and solution of a number of some applied problems. Output data (numerical simulation results) are represented in the information computer system in the form of an ontological knowledge base, used for the decision making support.

Two types of applied tasks used in the thematic virtual research environment (VRE) based on the “Climate+” platform are considered. Tasks of both types use significant amount of climatic or meteorological data. The first type of applied tasks whose solutions describe quantitatively climate of chosen territory are on-line computed and mapped using GIS technologies. The second type of applied tasks includes tasks used for decision making. Those along with the computational component, includes tools for expert selection of the initial conditions for these tasks, tools for determining the semantic homogeneity of physical quantities used in the calculations, and software for forming the A-box of the knowledge base of a decision support system (DSS). Presented are several first-type tasks and the second-type task about changing the depth of the active soil layer in the northern regions of Western and Eastern Siberia (the interfluve of the Ob and Yenisei rivers) for a period of 60 years. The solution of this task and the structure of a typical ontology individual used for the decision making are presented. The role of the ontology description of solutions of applied tasks in the VRE based on the “Climate+” platform is discussed.

An approach to the formation of applied ontologies in data intensive subject domains with predominant tabular and graphical forms of data representation is suggested. Sources of data and of information about data in tabular and graphical forms are described. Using the quantitative spectroscopy as an example, an approach is presented to the formation of semantic annotations characterizing these sources. The main types of sources and methods for controlling the spectral data quality are described. Using scientific graphics in the spectroscopy of molecular complexes as an example, an approach to the solution of the problem of reduction and classification of graphical resources for searching for elementary plots in the subject domain is described. The role of ontology metrics in the comparison between data collections is discussed. Keywords: big data systematization, quantitative spectroscopy, applied ontologies.
 

Current data practices are very inefficient and many global initiatives (RDA, CODATA, GO FAIR) are working hard on finding agreements to reduce the ongoing proliferation of standards and tools. With the FAIR principles a global language has been widely agreed upon to guide data practices, however, the principles cannot be seen as guidelines of how to build data infrastructures. The definition of the Internet, where in general meaningless messages are being exchanged, needs to be amended by a new paradigm for global data management that helps to organize data for the next 100 years. The concept of Digital Objects that has already shown its usefulness in programming complex systems is suggested by a few initiatives, since it opens the path to proper and stable data organizations and to encapsulation with all its proven advantages.

Data are considered to be the oil of the 21th century. They are also a rich source for many sciences, especially those that use observational data for development of an understanding behind the data. They are used to gain an insight into the discipline based on (phenotypical) observations. This insight may result in a quantitative theory offer. The main target is however a theory that explains the data. We develop a model-backed approach to theory development based on quantitative theory offers. Models are becoming the mediator between quantitative and qualitative theories. Models can be systematically developed based on a layering approach.

Nowadays data sources within data infrastructures are quite heterogeneous, they are represented using very different data models. Data models vary from relational one to NoSQL zoo of data models. A prerequisite for (meta)data interoperability, integration and reuse within some data infrastructure is unification of source data models and their data manipulation languages. A unifying data model (called canonical) has to be chosen for the data infrastructure. Every source data model has to be mapped into the canonical model, mapping should be formalized and verified. The paper overviews data unification techniques have been developed during recent years and discusses application of these techniques for data integration within FAIR data infrastructures.

As  Moore’s  Law  and  associated  technical  advances  continue  to  bulldoze  their  way  through society,  both  exciting  possibilities  and  severe  challenges  emerge.  The  upside  is  the  explosive  growth  of  data  and  compute  resources  that  promise  revolutionary  modes  of  discovery  and  innovation  not  only  within  traditional knowledge  disciplines,  but especially  between  them.  The  challenge,  however,  is  to  build  the  large-scale, widely accessible,  and  automated  infrastructures  that  will  be  necessary  for  navigating  and  managing  the  unprecedented  complexity of exponentially increasing quantities of distributed and heterogenous data. This will require innovations in both the technical and social domains. Inspired by the successful development of the Internet and leveraging the FAIR  Principles  (for  making  data  Findable,  Accessible,  Interoperable  and  Reusable  by  machines)  the  GO  FAIR  initiative   works   with   voluntary   stakeholders   to   accelerate   convergence   on   minimal   standards   and   working   implementations leading to an Internet of FAIR Data and Services  (IFDS).

In the realm of its Open Science strategy, the European Commission (EC) has announced its intentions to promote open access to research data resulting from publically funded research under Horizon 2020 to increase the circulation and exploitation of knowledge. Openness should become the default case respecting constraints to privacy, national security and intellectual property rights. For making open science happen, two major pillars need to be addressed. Data needs to be FAIR (Findable, Accessible, Interoperable, Reusable) to overcome the fragmentation and inefficiencies and thus to increase data reuse effectively. Commissioner Moedas made clear that "Europe's final transition must be one from fragmented data sets to an integrated European Open Science Cloud (EOSC)". By 2020, all European researchers need to be able depositing, accessing and analyzing European scientific data through the EOSC. EOSC and FAIR research data are closely related and the EC is working out phases for implementing EOSC and action plans to make data FAIR.

This paper describes the results of semantic annotating and semantic search in a mathematical collection. We explored semantic models of contexts of a mathematical formula and applied the new knowledge to improving semantic search. The solutions are based on the application of the previously developed OntoMathPro ontology.

The talk overviews FAIR activities within the various EOSC funded initiatives.

Due to the work of initiatives such as CODATA, Research Data Alliance (RDA), those who resulted in the FAIR principles and some others we can observe a trend towards increased agreements on how we need to change our data practices to improve data sharing and reuse and make data-intensive work much more efficient. In 2014, the FAIR principles were published in the realm of FORCE11 [1]. They summarise a longer discussion in a perfect way and are being accepted globally as guidelines in science. Important to note is that they not only discuss human usage of data & metadata, but in particular address the need to make data & metadata ready for machine usage.

Policy development is a complex and highly dimensional process. This complexity is very difficult to comprehend due to complexity of the parameter space, multi-dependence of parameters, and the nature of process. Therefore, policy makers should be supported while considering and evaluating various alternative decisions. This paper illustrates a modelling approach for advisory and assistance in decision making for political practitioners. We describe the corresponding advisory tool supporting the interactive decision process.

Research Infrastructures (RIs) in Europe are in a key position for development of new research policies, access methods and technical solutions. European RIs cover almost all fields of science, and disciplinary collaborations between them are the key for creating practical standards and best practices for the whole communities. For this reason, they are also in a strong position to develop the practical implementations of FAIR policies on actual research service provision. European environmental RIs have worked together on these issues from early 2010s in ENVRI community, and the current iteration of this collaboration – ENVRI PLUS has been a major development for common standardized services. The next proposed iteration ENVRI FAIR would then be the crucial step from planning to implementation of real actionable FAIR services for environmental research in the framework of European Open Science Cloud initiative.

Reification is a standard technique in conceptual modeling, which consists of including in the domain of discourse entities that may otherwise be hidden or implicit. However, deciding what should be reified is not always easy. Recent work on formal ontology offers us a simple answer: put in the domain of discourse those entities that are responsible for the (alleged) truth of our propositions. These are called truthmakers. Re-visiting previous work, we propose in this paper a systematic analysis of truthmaking patterns for properties and relations based on the ontological nature of their truthmakers. Truthmaking patterns will be presented as generalization of reification patterns, accounting for the fact that, in some cases, we do not reify a property or a relationship directly, but we rather reify its truthmakers.

The paper considers an approach to the development and implementation of ontology design patterns used in constructing the ontologies of scientific subject domains. Using such patterns allows us to provide a uniform and consistent representation of all the entities of the ontology under development and to save resources and avoid errors typical of ontological modeling. The paper pays a special attention to the development and implementation of this kind of ontology design patterns as content patterns playing an important role in the methodology proposed by the authors for the development of scientific subject domain ontologies.

As developing ontologies of subject areas is a rather complex and time-consuming process, various methods and approaches have been proposed to simplify and facilitate it. Over the past few years, the approach based on the use of ontology design patterns has been intensively developing. The paper discusses the application of ontology design patterns in the development of ontologies of scientific subject areas. Such patterns are designed to describe the solutions of typical problems arising in ontology development. They are created in order to facilitate the process of building ontologies and to help the developers avoid some highly repetitive errors occurring in ontology modeling. The paper presents the ontology design patterns resulting from solving the problems that the authors have encountered in the development of ontologies for such scientific subject areas as archeology, computer linguistics, system studies in power engineering, active seismology, etc.

This book describes analytical techniques for optimizing knowledge acquisition, processing, and propagation, especially in the contexts of cyber-infrastructure and big data. Further, it presents easy-to-use analytical models of knowledge-related processes and their applications. The need for such methods stems from the fact that, when we have to decide where to place sensors, or which algorithm to use for processing the data—we mostly rely on experts’ opinions. As a result, the selected knowledge-related methods are often far from ideal. To make better selections, it is necessary to first create easy-to-use models of knowledge-related processes. This is especially important for big data, where traditional numerical methods are unsuitable. The book offers a valuable guide for everyone interested in big data applications: students looking for an overview of related analytical techniques, practitioners interested in applying optimization techniques, and researchers seeking to improve and expand on these techniques.

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.

Recently we reported a high-precision optical frequency measurement of the (v, L): (0, 2)-(8, 3) vibrational overtone transition in trapped deuterated molecular hydrogen (HD⁺) ions at 10 mK temperature. Achieving a resolution of 0.85 parts-per-billion (p.p.b.), we found the experimental value [ν₀ = 383, 407, 177.38 (41) MHz] to be in agreement with the value from molecular theory [νth 383, 407, 177.150 (15) MHz] within 0.6 (1.1) p.p.b. (Biesheuvel et al. in Nat Commun 7:10385, 2016). This enabled an improved test of molecular theory (including QED), new constraints on the size of possible effects due to ‘new physics,’ and the first determination of the proton–electron mass ratio from a molecule. Here, we provide the details of the experimental procedure, spectral analysis, and the assessment of systematic frequency shifts. Our analysis focuses in particular on deviations of the HD⁺ velocity distribution from thermal (Gaussian) distributions under the influence of collisions with fast ions produced during (laser-induced) chemical reactions, as such deviations turn out to significantly shift the hyperfine-less vibrational frequency as inferred from the saturated and Doppler-broadened spectrum, which contains partly unresolved hyperfine structure.

Accurate E{F} ¹Σ_g⁺-{X} ¹Σ_g⁺ transition energies in molecular hydrogen were determined for transitions originating from levels with highly excited vibrational quantum number, v = 11, in the ground electronic state. Doppler-free two-photon spectroscopy was applied on vibrationally excited H₂, produced via the photodissociation of H₂S, yielding transition frequencies with accuracies of 45 MHz or 0.0015 cm⁻¹. An important improvement is the enhanced detection efficiency by resonant excitation to autoionizing \( 7 p\pi \) electronic Rydberg states, resulting in narrow transitions due to reduced ac-Stark effects. Using known EF level energies, the level energies of X(v = 11, J = 1, 3–5) states are derived with accuracies of typically 0.002 cm⁻¹. These experimental values are in excellent agreement with and are more accurate than the results obtained from the most advanced ab initio molecular theory calculations including relativistic and QED contributions.

Self-, CO₂-, N_2-broadened line widths of NO₂ molecule have been obtained at the room temperature for ~400 000 lines, rotational quantum numbers vary in the range: J to 70 и K_a to 20. The temperature exponents for every line were calculated. The data have been evaluated theoretically in the frame of two methods: semi-empirical approach based on analytical expressions and including a few-parameter correction to account for the real curved trajectories and averaged energy differences method. Being validated by comparison with measurements, these approaches were used to compute extensive line list which could be useful for atmospheric, astrophysical applications and spectroscopic databases.

Estimations of self-broadening, air-broadening and CO₂-broadening coefficients of the main isotopic modification of H₂S are performed. The result is presented as formulae describing the dependence of self-broadening, CO₂- 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.

Лаврентьев Н.А., Привезенцев А.И., Фазлиев А.З
СИСТЕМАТИЗАЦИЯ ГРАФИЧЕСКИХ РЕСУРСОВ ПО СПЕКТРОСКОПИИ МОЛЕКУЛЯРНЫХ КОМПЛЕКСОВ
Труды XVI Всероссийской конференции DICR-2017, Новосибирск, 4-7 декабря 2017 года, с.180-186.

This report examines the problem of introducing  into scientific circulation the software processed results presented in the articles in the form of scientific graphics. The paper explores the  representation of measured  and  predicted  spectral  functions  of  water and  carbon dioxide molecular complexes.

В данном докладе рассматривается проблема введения в научный оборот программно обрабатываемых результатов, представленных в статьях в форме научной графики.  В  работе  исследуется  представление  измеренных  и  предсказанных  спектральных функций, относящихся к молекулярным комплексам воды и диоксида углерода.

The first version of the primitive OWL-ontology of collections of climate and meteorological data of Institute of Monitoring of Climatic and Ecological Systems SB RAS is presented. The ontology is a component of expert and decision-making support systems intended for quick search for climate and meteorological data suitable for solution of a certain class of applied problems.

The first version of a primitive OWL-ontology of collections climate and meteorological data of Institute of Monitoring of Climatic and Ecological Systems SB RAS is presented. The ontology is a component of expert and decision support systems intended for quick search for climate and meteorological data required for solution of a certain class of applied problems.

The water vapor line broadening and shift coefficients of H₂O absorption lines induced by hydrogen pressure were measured using a Bruker IFS 125HR spectrometer.

In this work the temperature dependences of the integrated intensities of the absorption bands of the asymmetric top molecules – H₂O, H₂S, SO₂, and NO₂ were analyzed. A different view of the temperature dependences was shown for cold bands including fundamental ones. For calculating the integrated intensities, the spectral line intensities were used from the known and author’s spectroscopic databases. The reasons are discussed which lead to increasing and decreasing the integrated intensities at high temperatures (T>300 K).

An approach is suggested to the formation of applied ontologies in subject domains where results are represented in graphical form. An approach to systematization of research graphics is also given which contains information on weakly bound carbon dioxide complexes. The results of systematization of research plots and images that characterize the spectral properties of the CO₂ complexes are presented.

A standard approach to describing datasets is through the use of data dictionaries: tables which contain information about the content , description, and format of each data variable. While this approach is helpful for a human readability, it is difficult for a machine to understand the meaning behind the data. Consequently, tasks involving the combination of data from multiple sources, such as data integration or schema merging, are not easily automated. In response, we present the Semantic Data Dictionary (SDD) specification, which allows for extension and integration of data from multiple domains using a common metadata standard. We have developed a structure based on the Se-manticscience Integrated Ontology's (SIO) high-level, domain-agnostic conceptualization of scientific data, which is then annotated with more specific terminology from domain-relevant ontologies. The SDD format will make the specification, curation and search of data much easier than direct search of data dictionaries through terminology alignment, but also through the use of "compositional" classes for column descriptions, rather than needing a 1:1 mapping from column to class.

The first overtone of the nitrous oxide (¹⁴N₂¹⁶O) ν₃-stretching mode (0002)->(0000) is used by the TCCON network to monitor the atmospheric concentrations using ground-based FTIR measurements. We devoted an extensive laboratory study to this rovibrational band to supply a metrologically accurate as well as consistent line parameter set. Absorption spectra of pure N₂O and mixtures with air were recorded over a wide atmospheric pressure range at 296 K with a Bruker IFS 125HR Fourier transform spectrometer with a nominal resolution of 0.002 cm^-1. Using a novel data evaluation code the individual spectra were fitted using Voigt profiles for the lines also taking into account the contribution from the instrument line shape (ILS) function. We obtained a uniquely coherent N₂O spectral dataset for this specific band consisting of line strengths and self- as well as air-induced broadening and shift coefficients for the R-branch of the (0002) -> (0000) band, all data being measured with the same spectrometer under the same boundary condition and evaluated with the same multi-line fitting code. The line strengths obtained within the current study have an averaged expanded uncertainty of 0.3 % [1]. The self-broadening and shift coefficients are 5 to 14 times more accurate [2] than previous data. The uncertainties of the air-induced collisional parameters are reduced even stronger by factors of up to 39 and up to 22, for broadening and shift, respectively [3]. Recent results on expanding our evaluation to the P-branch will be discussed.
References:
[1] V. Werwein, J. Brunzendorf, G. Li, A. Serdyukov, O. Werhahn, V. Ebert, Appl. Opt. 56, E99 (2017).
[2] V. Werwein, J. Brunzendorf, A. Serdyukov, O. Werhahn, V. Ebert, J. Mol. Spectrosc. 323, 28 (2016).

Данный доклад рассматривает проблему введения в научный оборот программно обрабатываемых результатов, представленных в статьях в форме  научной  графики.  В  работе  исследуется  представление  измеренных и предсказанных  спектральных  функций,
относящихся  к  молекулярным комплексам.

Advanced ab initio calculations of molecular hydrogen (H₂, HD, D₂) energy levels, e.g. [1,2], and their comparison with experimental data may be used for testing validity of the Standard Model and searching for physics beyond it [3,4]. In the case of very weak ro-vibrational lines, high-accuracy Doppler free spectroscopic techniques are difficult to apply. Therefore experimental line positions are often determined from a cavity-enhanced spectroscopy of the Doppler-broadened line shapes [5,6]. In the case of hydrogen molecule and its isotopologues, proper description of the shape of the Doppler- and collisionally-broadened line is difficult due to strong influence of velocity-changing collisions and speed dependence of pressure broadening and shifting. Contrary to many heavier molecules, for hydrogen commonly used empirical models of the spectral line shape fail and lead to large systematic error of the line center frequency determination [5,7]. One approach for overcoming this problem is to measure the spectra at low pressures, where collisional effects are negligible [6], but the signal-to-noise ratio of the spectra is not optimal. The other approach, presented in this work, is to record spectra at higher pressures and use advanced model, called the speed-dependent billiard-ball profile (SDBBP) [8,9] with ab initio calculated collisional line shape effects [7,10] for data analysis. Here we present line-shape analysis and absolute unperturbed line center determination of the S(2) transition in the 2-0 band of D₂. Spectra were measured for pressures between 247 and 984 Torr, using the Pound-Drever-Hall-locked frequency stabilized cavity ring-down spectrometer (PDH-locked FS-CRDS) [11] in a dual-beam configuration [12]. The absolute frequency axis is provided by direct measurement of the CRDS laser frequency with the optical frequency comb (OFC) at each point of the spectrum, while the OFC is locked to the UTC(AOS) primary frequency standard [13].

References:
[1] J. Komasa, K. Piszczatowski, G. Łach, et al, J. Chem. Theory Comput. 7, 3105 (2011)
[2] M. Puchalski, J. Komasa, K. Pachucki, arXiv:1704.07153v1
[3] E. J. Salumbides, J. C. J. Koelemeij, J. Komasa, et al, Phys. Rev. D 87, 112008 (2013)
[4] E. J. Salumbides, A. N. Schellekens, B. Gato-Rivera, et al., New J. Phys. 17 033015 (2015).
[5] P. Wcisło, I. E. Gordon, C.-F. Cheng, S.-M. Hu, R. Ciuryło, Phys. Rev. A 93, 022501 (2016)
[6] D. Mondelain, S. Kassi, T. Sala, et al, J. Mol. Spectrosc. 326, 5, (2016)
[7] P. Wcisło, H. Tran, S. Kassi, et al., J. Chem. Phys. 141, 074301 (2014)
[8] R. Ciuryło, D. A. Shapiro, J. R. Drummond, A. D. May, Phys. Rev. A 65, 012502 (2002)
[9] P. Wcisło, A. Cygan, D. Lisak, R. Ciuryło, Phys Rev. A 88, 012517 (2013)
[10] P. Wcisło, F. Thibault, H. Cybulski, R. Ciuryło, Phys. Rev. A 91, 052505 (2015)
[11] A. Cygan, S. Wójtewicz, J. Domysławska, et al., Eur. Phys. J. ST 222, 2119 (2013)
[12] A. Cygan, S. Wójtewicz, M. Zaborowski, et al., Meas. Sci. Technol. 27, 045501 (2016)
[13] A. Cygan S. Wójtewicz, G. Kowzan, et al., J. Chem. Phys. 144, 214202 (2016)

This work presents a comparison of the experimental and calculated values for the collisional line broadenings and shifts of the S0(0) and S0(1) lines of the rotational Raman spectrum of D₂ perturbed by He at 77 K. For the obtention of pure rotational Raman spectra we used a modified version of our SRS setup [1]. Since the frequencies of the pump and probe lasers are quite close, we worked with perpendicularly polarized beams and introduced additional polarization filtering elements instead of the usual frequency filters and dispersive optics. The experimental methodology consisted of systematic recordings of the spectral profiles of the D₂ lines in binary mixtures of the two gases at different partial pressures of He. D₂ pressure was kept approximately constant at 4 mbar for all scans, while perturber (He) pressures were varied between a minimum of 0 and a maximum of about 1150 mbar. The experimental line profiles were fitted to Voigt profiles. A simple deconvolution allowed the removal of the well-known apparatus function and almost negligible Doppler contribution, thus yielding the net collisional contribution to the profiles. Close coupling calculations were performed on a new H₂-He PES [2] for a grid of about 255 kinetic energies from 0.1 cm^-1 to 1500 cm^-1 in order to perform the thermal average at various T. The method of the calculations is very similar to the one used in Ref. [3]. In particular, we have taken into account the centrifugal distortion of the potential.
References:
[1] F. Thibault, B. Corretja, A. Viel, D. Bermejo, R. Z. Martínez and B. Bussery- Honvault, Phys. Chem. Chem. Phys. 10, 5419 (2008).
[2] F. Thibault, K. Patkowski, P. Zuchowski, H. Jozwiak, R. Ciurylo, P. Wcislo, work in progress
[3] F. Thibault, P. Wcislo, R. Ciurylo, Eur. Phys. J. -D 70, 236 (2014).

Recently, some of the present authors [1] have compared four potential energy surfaces (PESs) using quantum scattering calculations for rotational rate constants and He -broadening and -shifting cross-sections for the isotropic Raman Q(1) lines of the fundamental bands of D₂ and H₂ as well as the purely rotational Stokes S0(1) line of H₂. In Ref. [1] we showed that the recent highly-accurate BSP PES [2] leads to the best agreement with experimental data. Here we report a new H₂-He potential energy surface that, with respect to the previous one [2], covers much larger range of H₂ stretching and have a proper asymptotic behavior for large separations between H₂ and He. Close-coupling calculations performed on this improved potential energy surface in conjunction with the generalized Hess method [3,4] allow us to provide line shape parameters for H₂ between 5 to 2000 K for Raman isotropic and anisotropic Q lines (or electric quadrupole lines) and for vibrational bands from the ground up to v = 5 and rotational quantum numbers up to j = 5. The parameters provided include the usual pressure -broadening and -shifting coefficients as well as the real and imaginary part of the Dicke contribution to the Hess profile. These thermally averaged coefficients may be used in hard-collisions type profiles since the real part of the Dicke parameter is an effective frequency of the optical velocity-changing collisions. Thanks to our calculations performed on a large grid of kinetic energies the speed dependence of these four parameters is available and may be used in speed-dependent type profiles (e.g. SDBBP [5,6], HTP [7] profiles).

References:
[1] F. Thibault, P. Wcislo, R. Ciurylo, Eur. Phys. J. -D 70, 236 (2014).
[2] B. W. Bakr, D. G. A. Smith, K. Patkowski, J. Chem. Phys. 139, 144305 (2013).
[3] S. Hess, Physica 61, 80 (1972).
[4] L. Monchick, L.W. Hunter, J. Chem. Phys. 85, 713 (1986).
[5] R. Ciurylo, D.A. Shapiro, J.R. Drummond, A.D. May, Phys. Rev. A 65, 012502 (2002).
[6] P. Wcislo, F. Thibault, H. Cybulski, R. Ciurylo, Phys. Rev. A 91, 052505 (2015).
[7] N. Ngo, D. Lisak, H. Tran, J.-M. Hartmann, J. Quant. Spectros. Radiat. Transfer 129, 89 (2013).

Linking between entities in different datasets is a crucial element of the Semantic Web architecture, since those links allow us to integrate datasets without having to agree on a uniform vocabulary. However, it is widely acknowledged that the owl:sameAs construct is too blunt a tool for this purpose. It entails full equality between two resources independent of context. But whether or not two resources should be considered equal depends not only on their intrinsic properties, but also on the purpose or task for which the resources are used. We present a system for constructing context-specific equality links. In a first step, our system generates a set of probable links between two given datasets. These potential links are decorated with rich metadata describing how, why, when and by whom they were generated. In a second step, a user then selects the links which are suited for the current task and context, constructing a context-specific "Lenticular Lens". Such lenses can be combined using operators such as union, intersection, difference and composition. We illustrate and validate our approach with a realistic application that supports researchers in social science.

В работе предложена реляционная схема для данных и метаданных информационных продуктов MODIS, представленных в виде множества файлов в формате HDF. Существующий подход к хранению данных дистанционного зондирования, формализованный в модели netCDF, основан на хранения всех данных, объединенных одной сценой, и сопутствующих им метаданных в одном файле. Для разработки программных инструментов, предназначенных для поддержки решения задач анализа временных рядов измерений, полученных по данным дистанционного зондирования, требуются новые модели данных, одной из которых является индексирование данных на уровне отдельных пикселей. Предложенная в работе схема, позволяет представить сопутствующие метаданные при переходе от схемы netCDF к индексированию отдельных пикселей.

Reuse has been pointed out as a promising approach for Ontology Engineering. Reuse in ontologies allows speeding up the development process and improves the quality of the resulting ontologies. The use of patterns as an approach to encourage reuse has been explored in Ontology Engineering. An Ontology Pattern (OP) captures a solution for a recurring modeling problem. Very closely related OPs can be arranged in an Ontology Pattern Language (OPL). An OPL establishes relationships between the patterns and provides a process guiding the selection and use of them for systematic problem solving. To make it easier using an OPL, the relationships between the patterns and the process for navigating them should be represented in a clear and unambiguous way. A visual notation can be used to provide a visual representation of an OPL, aiming at improving communication. To facilitate understanding an OPL and strengthen its use, this visual notation must be cognitively rich. This paper presents OPL-ML, a visual modeling language for representing OPLs.

This tutorial is a three-part contribution using semantic web technologies. The first is to highlight the means to use visual representation of resources, properties, classes, etc. to create an ontology. The second is to underpin a series of pruning methods for extracting sub-domain ontologies from a given large domain ontology without losing properties, axioms or integrity. The third is to outline the templating framework that enables data transformation to create a data integration platform for semantic application purposes. Although there is still more potential work in relation to semantic applications waiting to be addressed, we hope this tutorial will bring some interest to the audience and raise some awareness of available tools for moving towards semantic applications. Additionally, we hope our applications are useful for solving some outstanding issues in relation to ontology engineering and data integration from a semantic computing aspect.

Developing and analyzing business strategies is a very important and complex task, for which many theories have been developed. A core component within these strategies is the value proposition, a concept whose meaning has little agreement, despite of its increasingly wide adoption. This semantic issue leads to multiple interpretations and misuse by practitioners. In this paper, we move towards addressing this issue through an (initial) ontological analysis of the value proposition concept. We briefly discuss the existing definitions found in the literature and try to harmonize them within a single theory.

The first version of the primitive OWL-ontology of collections of climate and meteorological data of Institute of Monitoring of Climatic and Ecological Systems SB RAS is presented. The ontology is a component of expert and decision-making support systems intended for quick search for climate and meteorological data suitable for solution of a certain class of applied problems.

As Intelligent Transportation Systems (ITS) technologies mature, we can envision many scenarios where intelligent agents provide adaptable, dynamic information needed to make decisions in real time. Such information depends on both real-time and historical data. Knowing what data to use and how to compare past and present measurements is essential in assessing the impact of phenomena such as climate change or population migration. Equally important is understanding of the long-term value of data independent of its immediate use or rushed evaluations of its relevance. The data lifecycle is an abstract view that enables researchers and practitioners to respect data, steward it, and care for it for future generations. This chapter provides the reader with an understanding of various models of the lifecycle of data and makes the connection from the data lifecycle to the “data pipeline” as a physical manifestation of portions or all of a data lifecycle through running software.

The emergence of in-memory database technologies may be seen as a groundbreaking development in the segment of data storage and data analytics enabling end-users using real-time applications on top of big data. In this work, we propose a framework for a real-time decision support system for response during a crisis or disruption of critical infrastructures or their components grounding on in-memory database technologies and smart city data sources. A simulation software which utilizes a multi-agent based model for describing the landscape of a smart city’s infrastructure or their components incorporating a generic framework for defining disruption scenarios, generates big data which is stored in a database applying in-memory database technologies. According to current urban status data and the type of disruptions, data including made decisions and strategies which are best in the sense of urban resilience is instantly collected from the database.

The work in this paper is motivated by a privacy scenario in which the identity of certain persons (represented as anonymous individuals) should be hidden. We assume that factual information about known individuals (i.e., individuals whose identity is known) and anonymous individuals is stored in an ABox and general background information is expressed in a TBox, where both the TBox and the ABox are publicly accessible. The identity problem then asks whether one can deduce from the TBox and the ABox that a given anonymous individual is equal to a known one. Since this would reveal the identity of the anonymous individual, such a situation needs to be avoided. We first observe that not all Description Logics (DLs) are able to derive any such equalities between individuals, and thus the identity problem is trivial in these DLs. We then consider DLs with nominals, number restrictions, or function dependencies, in which the identity problem is non-trivial. We show that in these DLs the identity problem has the same complexity as the instance problem. Finally, we consider an extended scenario in which users with different rôles can access different parts of the TBox and ABox, and we want to check whether, by a sequence of rôle changes and queries asked in each rôle, one can deduce the identity of an anonymous individual.

In this contribution we report the current stage of the MOLecular Dissociation (MOL-D) database which is a web service within the Serbian virtual observatory (SerVO) and node within Virtual Atomic and Molecular Data Center (VAMDC). MOL-D is an atomic and molecular (A&M) database devoted to the modelling of stellar atmospheres, laboratory plasmas, industrial plasmas etc. The initial stage of development was done at the end of 2014, when the service for data connected with hydrogen and helium molecular ions was done. In the next stage of the development of MOL-D, we include new cross-sections and rate coefficients for processes which involve species such as X H ⁺ , where X is atom of some metal. Data are important for the exploring of the interstellar medium as well as for the early Universe chemistry and for the modeling of stellar and solar atmospheres. In this poster, we present our ongoing work and plans for the future.

Using a pulsed slit nozzle multipass absorption spectrometer with a tunable quantum cascade laser we investigated van der Waals clusters involving sulfur hexafluoride in the spectral range near the ν₃ stretching vibration. Different sized homo-complexes were generated in a planar supersonic expansion with typically 0,5 % SF₆ diluted in 6 bar He. Firstly, several rotationally resolved parallel and perpendicular bands of (SF₆)₂, at 934,0 and 956,1 cm⁻¹ (#1 structure) in agreement with Takami et al.a but also one band at 933,6 cm⁻¹ (#2 structure) never observed previously, were analyzed in light of a recent theoretical study predicting three nearly isoenergetic isomers of D_2d, C_2h and C₂ symmetry for the dimer.  Furthermore, some broader bands were detected around 938 and 964 cm⁻¹ and assigned to (SF₆)₃ and (SF₆)₄ clusters on the grounds of concentration effects and/or ab initio calculations. Lastly, with 0,5 % rare gas Rg (Rg = Ne, Ar, Kr and Xe) added to the SF₆:He gas mixture, a series of van der Waals (SF₆)₂-Rg hetero-trimers were observed, which display a remarkable linear
dependence of the vibrational shift with the polarizability of the rare gas atom provided that the initial SF₆ dimer structure is #2 . In the same time no transitions belonging to the binary complexes SF₆-Rg were found near the ν3 monomer band. This result suggests a complex thermodynamics within the pulsed supersonic expansion leading to the preponderance of (SF₆)₂ -Rg clusters over SF₆ -Rg binary systems.

A complete set of dipole moment function parameters of sulfur dioxide (³²S¹⁶O₂) were determined up to the second order inclusively. For determining the parameters, the experimental vibrational transition moments of the ν₁, ν₃, ν₁+ν₃, and 2ν₃ bands were used from literature. The vibrational transition moments of the ν₂, 2ν₂, ν₁+ν₂, ν₂+ν₃, and 2ν1 bands with uninvestigated experimentally line intensities were obtained in this work on the basis of the ab initio line intensities of ³²S¹⁶O₂. The results of this work were validated by a comparison of the simulated absorption coefficients with the measured data taken from the Pacific Northwest National Laboratory.

A validation of spectral line parameters of hydrogen sulfide (H₂³²S) from the spectroscopic databases HITRAN2012 and GEISA2009 was carried out. For this aim, the absorption coefficient of H₂³²S calculated by a line-by-line method is compared to experimental data from the Pacific Northwest National Laboratory. A list of the spectral line parameters of H₂³²S of the authors is also used for the comparison. The line positions and intensities from the author’s line list were calculated by the effective operator method. The parameters of the effective dipole moment of the ν₂ band of H₂³²S were determined. Finally, the HITRAN2012 and GEISA2009 data differ from the experimental ones in the ν₂ band and there are errors in line positions of the first and second triad bands from HITRAN2012.

Recent  progress  in  theoretical  calculations  of  dissociation  energies  of  H₂,  HD  and  D₂ [1–2]  gives predictions  of  the  transition  frequencies  with  uncertainty exceeding  the  level  of  10^-3 cm^-1 for the  first  overtone band  (2–0)  [3].  Such  predictions  open  a  way  for  testing  relativistic  and  quantum  electrodynamics corrections. They  give  also  the  opportunity  for  searching  for  new  physics  like  additional  long-range  hadron-hadroninteractions  [4].  At  this  level  of  accuracy  the  uncertainty  of  the  H₂ (or  its  isotopologues)  line  position determination in Doppler limit becomes considerably affected by the line-shape effects [5] including asymmetry of  the  line  shapes.  Spectral  line  shapes  of  D₂ transitions  are  atypical  and  difficult  to  model.  First  strategy  for overcoming this problem is  measuring the  spectra  at  low  pressures,  where  collisional  effects are  negligible  [3]. However, it is experimentally challenging due to exceptionally low intensities of the quadrupole lines.  Another approach is recording them at higher pressures and describe the collisions in a more sophisticated way. Here as an  example of  the  second strategy,we  present  our  preliminary  results  applied  for  very  weak  S(2)  transition  of deuterium  in  the  2-0  band,  using ab initiocalculations. Transition  has  been  measured  with  the  frequency-stabilized  cavity  ring-down  spectroscopy  (FS-CRDS)  assisted by  an  optical-frequency  comb  [6,7],  using experimental setup described in [8]. The  line  positions at  high pressures, up to 1000 Torr, were  measured  with sub-MHz accuracy. Furthermore, to validate ab initio model, we extended our experiments to a wide range of temperatures. We  compare  it  with ab initio quantum  scattering  calculations,  where  we  obtain  the  generalized  spectroscopic  cross sections. The real and imaginary parts provide the speed-dependent collisional broadening γ(ν) and shifting δ(ν).  The  velocity-changing  collisions,  in  turn,  are  describedby  hard-sphere  approximation  of  the ab initio potential which is called the speed-dependent billiard-ball profile (SDBBP) [9] CRDS measurements and ab initio calculations of collisional effects in pure D₂.

Applications and technical solutions change very quickly. Societies change also change to certain extent. Users do not change in the same manner. They want to use systems in a way they are used to. So a systems should be smart in the sense that users may stay within their habits, their way of working, their ways of accessing systems, and their circumstances. We introduce a culture-based approach to smart systems. Such smart systems may adapt to the current user independently on her/his age, abilities, habits, environments, and collaborators of them.

The creation of value is an important concern in organizations. However, current Enterprise Modeling languages all interprete value differently, which has a negative impact on the semantic quality of the model instantiations. This issue need to be solved to increase the relevance of these instantiations for business stakeholders. Therefore, the goal of this paper is the development of a sound Core Value Ontology. In order to do that, we employ a pattern-based ontology engineering approach, which employs the Unified Foundational Ontology

This paper describes an ontology design pattern for modeling algorithms, their implementations and executions. This pattern is derived from the research results on data mining/machine learning ontologies, but is more generic. We argue that the proposed pattern will foster the development of standards in order to achieve a high level of interoperability among in silico scientific experiments. We describe the intent of the pattern, provide competency questions and the pattern formalization. We also present an example instantiation of the pattern in the machine learning domain.

The notion of service spans several domains, such as healthcare, education, and information and communication technology (ICT). In this context, service ontologies are very useful for establishing a common understanding of the main concepts and relations involved, as well as for serving as basis for modeling services in different domains. In this paper, we present an Ontology Pattern Language, called S-OPL, providing a network of interconnected ontology modeling patterns covering the core conceptualization of services. S-OPL builds on UFO-S, a commitment-based core ontology for services. S-OPL patterns support modeling types of customers and providers, as well as the main service life-cycle phases, namely: service offering, service negotiation/agreement, and service delivery. The use of S-OPL is demonstrated in a real case in the ICT service domain.

We propose a novel ontological analysis of relations and relationships based on a revisitation of a classic problem in the practice of knowledge representation and conceptual modeling, namely relationship reification . Our idea is that a relation holds in virtue of a relationship's  existence. Relationships are therefore truthmakers of relations. In this paper we present a general theory or reification and truthmaking,  and discuss the interplay between events and relationships, suggesting that relationships are the focus of events, which emerge from the context (the scene) they occur in.

The world contains a vast amount of digital information which grows vaster ever more rapidly. This makes it possible to do many things on an unprecedented scale: spot social trends, prevent diseases, increase fresh water supplies, accelerate innovation, and so on. As essential a role as science and technology innovation plays in improving natural environments and human welfare, the growing sources of data promise to unlock ever more secrets. But the rapid growth of data also makes accountability and transparency of research increasingly difficult. Data that cannot be adequately described because of its volume or velocity (speed of arrival) is not useable except within the research lab that produced it. Data that is intentionally or unintentionally inaccessible or difficult to access and verify is not available to contribute to new forms of research. In this chapter we show how data can carry with it thin threads of information about its lineage, " Trust Threads " , that connect the data to both its past and its future, forming a provenance record. In carrying this minimal provenance through which the lineage of an object can be traced, the data inherently becomes more trustworthy.

The volumes of data in Big Data, their variety and unstructured nature, have had researchers looking beyond the data warehouse. The data warehouse, among other features, requires mapping data to a schema upon ingest, an approach seen as inflexible for the massive variety of Big Data. The Data Lake is emerging as an alternate solution for storing data of widely divergent types and scales. Designed for high flexibility, the Data Lake follows a schema-on-read philosophy and data transformations are assumed to be performed within the Data Lake. During its lifecycle in a Data Lake, a data product may undergo numerous transformations performed by any number of Big Data processing engines leading to questions of traceability. In this paper we argue that provenance contributes to easier data management and traceability within a Data Lake infrastructure. We discuss the challenges in provenance integration in a Data Lake and propose a reference architecture to overcome the challenges. We evaluate our architecture through a prototype  implementation built using our distributed provenance collection tools.

The Data Lake is emerging as a Big Data storage and management solution which can store any type of data at scale and execute data transformations for analysis. Higher flexibility in storage increases the risk of Data Lakes becoming data swamps. In this paper we show how provenance contributes to data management within a Data Lake infrastructure. We study provenance integration challenges and propose a reference architecture for provenance usage in a Data Lake. Finally we discuss the applicability of our tools in the proposed architecture.

The Climate Change Initiative (CCI) programme was initiated by the European Space Agency (ESA) in 2009 to address the GCOS Essential Climate Variable (ECV) requirements to provide stable, long-term, satellite-based data products to characterise the climate system and its changes. CEDA, working as part of a project consortium, were awarded the contract to build the Open Data Portal, consisting collectively of a central archive and single point of access for dissemination of the data to the international user community. Reflecting climate and earth observation community requirements, the system needed to support a range of access services in use by this domain and specifically, to integrate into existing infrastructure in the form of the Earth System Grid Federation (ESGF). This range of requirements together with the heterogeneity of the ECV datasets presented significant challenges. However, the use of Linked Data technologies and an iterative approach to data model development and data publishing have been instrumental in meeting the objectives and building a cohesive system. The portal supports data discovery based on the OGC CSW specification and on ESGF’s powerful faceted search. These services provide complementary content at different levels of granularity and it therefore became clear that a common data model was needed. Key terms are defined in vocabularies serialised in SKOS and OWL and are accessible from a central vocabulary server to provide a single authoritative source for applications consuming metadata content. Exploiting the vocabulary service therefore, it has been possible to develop an innovative solution tagging ISO 19115 records for the CSW with the equivalent vocabulary terms used for the ESGF faceted search system. In this way it has been possible to create a rich user interface for the portal combining search results from both search services and the ability to dynamically populate facet selection and context-based help information from the vocabulary service.

In  a  previous  paper,  we  have  introduced  an  extension of  the  lightweight  Description  Logic EL that  allows  us  to  define concepts in an approximate way. For this purpose, we have defined a graded membership function deg , which for each individual and concept yields a number in the interval [0,1] expressing the degree to which the individual belongs to the concept. Threshold concepts C∼t for ∼∈{<, ≤, >, ≥} then collect all the individuals that belong to C with degree ∼t. We have then investigated the complexity of reasoning in the Description Logic τ EL(deg), which is obtained from EL by adding such threshold concepts. In the present paper, we extend these results, which were obtained for reasoning without TBoxes, to the case of reasoning w.r.t. acyclic TBoxes. Surprisingly, this is not as easy as might have been expected. On the one hand, one must be quite careful to define acyclic TBoxes such that they still just introduce abbreviations for complex concepts, and thus can be unfolded. On the other hand, it turns out that, in contrast to the case of EL, adding acyclic TBoxes to τEL(deg) increases the complexity of reasoning by at least on level of the polynomial hierarchy.

The results of critical evaluation of measured rotation-vibration line positions of ¹⁴N¹⁶O in the X²π state are presented. The analysis was carried out using the fundamental Rydberg-Ritz combination principle, for the available experimental data in the spectral range 1700-7400 cm^-1 which represent unresolved Λ-doublets. As a result, the precise set of 1802 experimental energy levels of NO molecule in the interval 0-35665 сm^-1 were obtained. Comparisons with the HITRAN and with the calculated energy levels from C.Amiot (1982) are discussed.

The water vapor line broadening and shift coefficients in the ν₁+ν₂+ν₃, 3ν₂+ν₃ and 2ν₁+ν₂ vibrational bands of H₂O induced by hydrogen pressure were measured using a Bruker IFS 125HR spectrometer. These vibrational bands were investigated for the first time. The values of the broadening and shift coefficients were compared with the experimental data obtained for H₂O–He and H₂O–Ar optical systems.

In this paper we investigate the water vapour continuum absorption retrieved from experimental high-resolution Fourier-Transform-Spectroscopy spectra, obtained earlier from high-temperature and pressure pure water vapour measuremets. The retrieved spectra of the water vapour continuum, related to the least-studied today near-IR absorption bands at 8800 and 10600 cm^-1, are described on the basis of the water dimer hypothesis of the continuum. It is shown that water dimers should cause, at least, half of the water vapour continuum absorption in the studied spectral region. The temperature dependence of the effective dimerization constant is derived.