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.

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.

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.

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.

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.

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.

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.

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.

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.

The problem of systematization of published scientific plots presented in graphical form suitable for computer processing is discussed. The purpose of the present work is to briefly introduce a GrafOnto information system (part of W@DIS) for graphical representation of measured and predicted spectral functions relevant to molecular complexes, using Н₂О as an example. Steps involved in the formulation of the problem at hand are described. A digital image model for a scientific plot is built, and a GrafOnto system for creating composite plots that comprises applications and their associated interfaces is constructed.

All currently known line positions of hydrogen chloride molecule (HCl) in the region from 7.4 to 18075 cm^-1 were fitted. The reliability of the data sources as well as their consistency were analyzed. Some disagreements were found due to the systematic errors in determination of the line positions. New set of isotopically independent spectroscopic parameters was obtained and used for the calculation of vibration-rotation energy levels. A comparison of the calculated centers of lines with those of the Hitran database was done.

The water vapor absorption in the 195–260 GHz region is investigated using asymptotic line wing theory. A knowledge of the absorption by the H₂O lines of the rotational band where the shape of the line wing provides an adequate description of the water vapor absorption data in the 300–1000 cm^-1 interval is not enough to reproduce the absorption data for the microwave region. While asymptotic line wing theory treats the absorption by any colliding molecular pairs and ignores that due to bound dimers, the experimental absorption data reveal the fraction of absorption by the bound water dimers. The role of the local spectral line contribution to the evaluation of the dimer absorption is discussed.

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.

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.

The averaged energy difference method was applied to calculate water vapor line broadening induced by hydrogen and helium pressure. Calculations were performed for wide ranges of rotational quantum numbers (J from 0 till 20 by the averaged energy difference method and J from 20 till 50 by interpolation of J-dependence), the spectral range is from 500 till 10 000 cm^-1. The temperature exponents were calculated for every mentioned line. Comparisons of the calculated line shape parameters with the literature values are made for H₂O-H₂, -Не colliding systems.

 Geospatial data, as a significant portion of big data, has recently gained the full attention of researchers. However, few researchers focus on the evolution of geospatial data and its scientific research methodologies. When entering into the big data era, fully understanding the changing research paradigm associated with geospatial data will definitely benefit future research on big data. In this paper, we look deep into these issues by examining the components and features of geospatial big data, reviewing relevant scientific research methodologies, and examining the evolving pattern of geospatial data in the scope of the four ‘science paradigms’. This paper proposes that geospatial big data has significantly shifted the scientific research methodology from ‘hypothesis to data’ to ‘data to questions’ and it is important to explore the generality of growing geospatial data ‘from bottom to top’. Particularly, four research areas that mostly reflect data-driven geospatial research are proposed: spatial correlation, spatial analytics, spatial visualization, and scientific knowledge discovery. It is also pointed out that privacy and quality issues of geospatial data may require more attention in the future. Also, some challenges and thoughts are raised for future discussion.
 

In the geospatial realm, data annotation and discovery rely on a number of ad-hoc formats and protocols.  These have been created to enable domain-speci c use cases generalized search is not feasible for.  Metadata are at the heart of the discovery process and nevertheless they are often neglected or encoded in formats that either are not aimed at ecient retrieval of resources or are plainly outdated.  Particularly, the quantum leap represented by the Linked Open  Data  (LOD)  movement  did  not  induce  so  far  a  consistent,  interlinked  baseline  in  the geospatial domain.  In a nutshell, datasets, scienti c literature related to them, and ultimately the researchers behind these products are only loosely connected; the corresponding metadata intelligible only to humans, duplicated on di erent systems, seldom consistently.
Instead, our work ow for metadata management envisages i) editing via customizable web-based forms, ii) encoding of records in any XML application pro le, iii) translation into RDF (involving  the  semantic  lift  of  metadata  records),  and   nally  iv)  storage  of  the  metadata  as RDF and back-translation into the original XML format with added semantics-aware features.  Phase iii) hinges on relating resource metadata to RDF data structures that represent keywords from  code  lists  and  controlled  vocabularies,  toponyms,  researchers,  institutes,  and  virtually any description one can retrieve (or directly publish) in the LOD Cloud.  In the context of a distributed Spatial Data Infrastructure (SDI) built on free and open-source software, we detail phases iii) and iv) of our work ow for the semantics-aware management of geospatial metadata

Spatial data have proven to be extremely useful in many areas. Accordingly, there are more and more Web GIS solutions. These solutions allow the visualization of spatial data to all Internet users. A large number of available online resource introduced the problem of efficient retrieval of relevant information. The aim of this paper is to describe the way in which Web portals can be used to search and presentation of spatial data. The paper first analyzes the area of the Web portal. It provides an overview of the Web GIS technology, with particular emphasis in its advantages and disadvantages and how the client/server architecture can be applied to Web GIS solutions. Then, it describes how the service oriented architecture can be used to resolve interoperability problems, and gives an overview of OGC standards: WMS, WFS, and WCS. In the end, it explains the need for introducing a geoportal, as a special type of a Web portal. In the practical part of this paper is implemented interactive map of Bosnia and Herzegovina. An overview of the technologies was given: PostGIS, Boundless SDK, GeoServer and OpenLayers, which are an integral part of the OpenGeo Suite. The paper also describes how to integrate local data sources with public web services: MapQuest, Bing Maps and OpenStreetMap.

The importance of visualization—discussed in the previous chapter—does not diminish the critical role that algorithmic analysis plays in achieving CSA. Algorithms reason about the voluminous observations and data about the network and infer important features of the situation that help analysts and decision-makers form their situational awareness. In order to perform this inference, and to make its output useful to other algorithms and human users, an algorithm needs to have its inputs and outputs represented in a consistent vocabulary of well-specified terms and their relations, i.e., it needs an ontology with a clear semantics and a standard. This topic is the focus of the present chapter. We already touched on the importance of semantics in the Cognition and Technology chapter. Now we discuss in detail how, in cyber operations, inference based on ontology can be used to determine the threat actor, the target and purpose in order to determine potential courses of action and future impact. Since a comprehensive ontology for cyber security does not exist, we show how such an ontology can be developed by taking advantage of existing cyber security related standards and markup languages.

Many efforts have been made for modeling and standardizing software processes. ISO/IEC JTC1/SC7, the ISO sub-committee responsible for software and systems engineering, is one of the most important groups devoted to this task. However, standards developed by this committee are frequently inconsistent and even contradictory. This led to the need for an ISO Study Group to investigate the creation of an ontological infrastructure to establish a common conceptualization for underpinning all SC7 standards. This ISO initiative is a work in progress, which has focused on the software process domain and, in particular, considering the ISO/IEC 24744 standard. In this paper, we advocate in favor of using an Ontology Pattern Language (OPL) as the main component of this ontological infrastructure. We present ISP-OPL (ISO-based Software Process OPL), an OPL that can be applied as a basis for harmonizing software process-related standards, favoring reuse when building aligned specific software process ontologies for SE sub-domains. In order to illustrate its application, we also present an ontology about the Requirements Engineering process, developed by using ISP-OPL.

There is an increasing interest in developing ontological versions of engineering standards. In general, this amounts to restating a given standard in some ontological language like OWL. We observe that without an ontological analysis of the standard, the conversion neither improves the clarity of the standard nor facilitates its coherent application. In this chapter we begin to study the Industry Foundation Classes (IFC), a standard providing an open vendor-independent file format and data model for data interoperability and exchange for Architecture/Engineer-ing/Construction and Facility Management. We first look at IFC and at an existing OWL version of IFC; then we highlight the implicit assumptions and we apply ontological analysis to discuss how to best grasp the type/occurrence distinction in IFC. The goal is to show what has been done in IFC and the contribution of ontological analysis to help increasing the correct understanding of a standard. With this approach, we reach a deeper understanding, which can guide the translation from the original language to OWL with increased conceptual clarity while ensuring both logical coherence and ontological soundness.

In the creation of common sense knowledge base major information contents are the ontology of classes; instances and individuals; parts, properties, and materials of objects; functions and uses of objects; location, duration, post and preconditions of events; behavior; emotions; strategies; and context. To accommodate all these concepts in a single unit, a robust system is required incorporating the knowledge representation, learning and also reasoning. This paper presents the Extended Hierarchical Censored Production Rules (EHCPRs) System as an Ontology Learning System and a general exchange language for ontologies. An EHCPR as a unit of knowledge will serve as the concept in the ontology learned.

Linking named mentions detected in a source document to an existing knowledge base provides disambiguated entity referents for the mentions. This allows better document analysis, knowledge extraction and knowledge base population. Most of the previous research extensively exploited the linguistic features of the source documents in a supervised or semi-supervised way. These systems therefore cannot be easily applied to a new language or domain. In this paper, we present a novel unsupervised algorithm named Quantified Collective Validation that avoids excessive linguistic analysis on the source documents and fully leverages the knowledge base structure for the entity linking task. We show our approach achieves state-of-the-art English entity linking performance and demonstrate successful deployment in a new language (Chinese) and two new domains (Biomedical and Earth Science). All the experiment datasets and system demonstration are available at http://tw.rpi.edu/web/doc/hanwang_emnlp_2015 for research purpose.

A novel approach to the change-point detection problem is proposed. This approach is based on the concept of the ε-complexity of continuous functions introduced recently by the authors, and the non-parametric change-point detection methodology. We show that, for a function satisfying Hölder condition, the ε-complexity can be characterized by a pair of real numbers called here the ε-complexity coefficients. These coefficients are used as diagnostic sequences to detect changes in the generating mechanism. The proposed methodology is model-free and does not depend on the data generating mechanisms. The results of simulations, and application to stock market data, demonstrate the efficiency of the proposed
methodology.

As open linked data gains traction, vastly more information becomes available and discoverable online. The SEAD project (Sustainable Environments Actionable Data) wants to take advantage of the rich linked data landscape. SEAD needs information, about its researchers in the research areas around sustainable science (“people”), about data sets that they use and produce (“data”), and about repositories to which they may deposit their data once the project is over (“things”). But the era is over where a profile service can be built from scratch, with any expectation of completeness much less staying current over time. Profile data exists everywhere: Linkedin, ORCID, Friends of a Friend (FOAF), and DBpedia to name a few sources. How can a service that needs this information harvest what it needs from the Internet, and use it in a way that can be trusted by all?

We have calculated the helium-pressure broadening and shifting coefficients of the isotropic Raman Q(1) lines of the fundamental of H₂ and D₂. The quantum dynamical close coupling calculations were performed on five 3-dimensional PESs, namely: the pot3d potential of Bakr et al, 1 the so-called BMP PES, 2 the modified Muchnik and Russek PES, 3 the modified BMP PES, 1 and the Schaefer and Köhler PES. 4 The last one being the oldest one and obtained at the lowest-level of quantum chemical accuracy but has the advantage of covering interactions over a larger intramolecular interval. Moreover, the theoretical values it leads to 5,6,7 are in quite good agreement with experimental pressure broadening and shifting coeffients. 7,8,9,10 By decomposing the kinetic energy dependent pressure broadening cross-sections in an inelastic part and a dephasing one and by also looking at the isotropic contribution of the pressure shifting cross-sections allow us to bring to the fore the main differences that exist between the five PESs we have considered. The modBMP PES has been readily rejected because it is only a slight modification of the original BMP PES. The BMP and modMR PESs lead to thermally averaged values far from the experimental ones. The quantum chemical " state of the art " PES of Bakr et al provides shifting parameters in better agreement than the SK PES with experimental shifts but, the broadening parameters seem to be slightly more accurate with the SK PES. This last point should be confirmed by an accurate lineshape analysis taking into account possible sources of inhomogeneous
broadening.

We design a tractable Horn fragment of the Halpern-Shoham temporal logic and extend it to interval-based temporal description logics, instance checking in which is P-complete for both combined and data complexity.

Methanol is the simplest molecule with a three-fold internal rotation and the observation of its νb{8} band served the primary catalyst for the development of internal rotation theory^(a,b). The 75 subsequent years of investigation into the νb{8} band region have yielded a large number assignments, numerous high precision energy levels and a great deal of insight into the coupling of νb{t}=3 & 4 with νb{8}, νb{7}, νb{11} and other nearby states^(c). In spite of this progress numerous assignment mysteries persist, the origin of almost half the far infrared laser lines remain unknown and all attempts to model the region quantum mechanically have had very limited success. The C_3V internal rotation Hamiltonian has successfully modeled the νb{t}=0,1 & 2 states of methanol and other internal rotors^(d). However, successful modeling of the coupling between torsional bath states and excited small amplitude motion remains problematic and coupling of multiple interacting excited small amplitude vibrations featuring large amplitude motions remains almost completely unexplored. Before such modeling can be attempted, identifying the remaining low lying levels of νb{7} and νb{11} is necessary. We present an investigation into the microwave spectrum of νb{7}, νb{8} and νb{11} along with the underlying torsional bath states in νb{t}=3 and νb{t}= 4.

^(a) A. Borden, E.F. Barker J. Chem. Phys., 6, 553 (1938).

^(b) J. S. Koehler and D. M. Dennison, Phys. Rev. 57, 1006 (1940).

^(c) R. M. Lees, Li-Hong Xu, J. W. C. Johns, B. P. Winnewisser, and M. Lock, J. Mol. Spectrosc. 243, 168 (2007).

^(d) L.-H. Xu, J. Fisher, R.M. Lees, H.Y. Shi, J.T. Hougen, J.C. Pearson, B.J. Drouin, G.A. Blake, R. Braakman J. Mol. Spectrosc., 251, 305 (2008).

The modelled absorption coefficients of ¹⁴N¹⁶O₂ are performed in the range of pure rotational and vibrational-rotational transitions at T = 300 K and T = 1000 K temperatures. The calculations were carried out on the basis of the developed by authors high-temperature database of NO₂ spectral line parameters and database HITRAN2012. The dipole moment function parameters of NO₂ up to the second order inclusive were also determined.

The quality of the spectroscopic line parameters from the HITRAN Database for remote sensing of the water vapour isotopic composition of the atmosphere is widely discussed. In this research we show that the HITRAN-2008 data for H₂O isotopologues in the near infrared spectral range (4000-6400 cm^-1) is reasonably good. The HITRAN data was tested with independent calculation (ab initio et al.). For the evaluation we've used two following criteria: a quality of the fitting of atmospheric spectra measured at the Ural Atmospheric Station (UAS, Kourovka) with the high-resolution Fourier-transform infrared spectrometer and an agreement between the retrieved HDO/H₂O relative concentration ratios in the atmospheric column and the results of the simulation of the isotopic general circulation model ECHAM5-wiso (validated for Kourovka region).

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 CH₃OH 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 CH₃OH 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. © (2015) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

 Estimations of self-broadening coefficients of the main isotopic modification of SO₂ are performed. The result is presented as a formulae describing the dependence of self-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 database are presented.

A line-by-line calculation of the continuum absorption coefficient with the wing line contour describing the absorption in different windows outside of the water vapor bands in the 4000–8000 cm^-1 spectral region is presented. The continuum absorption calculated with the line wing contour characterizing the absorption in the 5800–6400 cm^-1 window is shown to be close to the total absorption. Hence it follows that the absorption in the 5000–5500 cm^-1 and 6900–7700 cm^-1 bands is almost entirely due to metastable dimers and free complexes.

For the first time, the low-temperature (from -9 to 15 ° C) Fourier Transform Spectroscopy laboratory measurements of the pure water vapor absorption spectra are performed in the near-infrared spectral region, and self-continuum absorption is retrieved within 1600 cm^-1 (6.25 μm) and 3600 cm^-1 (2.7μm) absorption bands. The proportion of true-bound and quasi-bound water dimers in the equilibrium water vapor is derived by fitting their model spectra to the spectral features of the retrieved continuum. The results are in reasonable agreement with statistical calculations and support the idea of complimentary contribution stable and metastable dimers to the spectral structure of water vapor continuum within absorption bands.

Measurements of D₂O absorption spectra in the visible spectral region near 0.98 μm are performed using FT-spectrometer IFS-125M and Light-emitting diode (LED) as source of radiation. Water vapor spectrum has been obtained by averaging over 17136 scans recorded at 24 m optical path length, temperature 24 С and pressure of sample 27 mBar. Due to strong emission of LED source it was possible to achieve signal-to-noise ratio about 10⁴ and to record weak lines with intensities of 6 10^-27 cm/molecule. Comparisons with results of early works are made.

The absorption spectrum of monodeuterated water, HDO has been investigated between 11200 and 12400 cm^-1. The spectrum has been recorded using IFS-125M interferometer with spectral resolution of 0.05 cm^-1. For measurements White’s-type cell were used. The bright light emitting diode (LED) EDEI-1LS3-R was applied as a source of radiation. Signal to noise ratio was about 10⁴. The spectral line parameters - line positions, intensities and half-widths were obtained by least square fitting. As a result of the spectrum analysis the line list containing more than 1500 lines was created. The spectral line parameters have been compared with the previous measured and calculated data.

The intensities of water vapor in the range of pure rotational transitions were calculated up to high quantum numbers (J^max ~ 30 and K_a ^max ~ 25). The diagonalization of the effective rotational Hamiltonian, approximated by Pade-Borel method, is applied to obtain the eigenvectors. The centrifugal distortion perturbations in line intensities were taken into account by the traditional equations for matrix elements of the transformed dipole moment, including eight parameters, and previously developed by authors Pade approximant. Moreover, to conduct the calculations, the rotational wavefunctions of the symmetric rotor molecule were applied. The results were compared with the known theoretical data.

The water vapor line broadening and shift coefficients in the ν₁+ν₂, ν₂+ν₃, ν₁+ν₃, 2ν₃, 2ν₁, 2ν₂+ν₃, and ν₁+2ν₂ vibrational bands induced by helium pressure were measured using a Bruker IFS 125HR spectrometer. The vibrational bands 2ν₃ and ν₁+2ν₂ were investigated for the first time. The interaction potential used in the calculations of broadening and shift coefficients was chosen as the sum of pair potentials, which were modeled by the Lennard-Jones (6-12) potentials. The vibrational and rotational contributions to this potential were obtained by use of the intermolecular potential parameters and intramolecular parameters of H₂O molecule. The calculated values of the broadening and shift coefficients were compared with the experimental data.

Line broadening in the case of H₂O-N₂ colliding system only slightly depend on vibrational quantum indices. The largest difference in the broadening coefficients of different bands is as small as several percent. Usually the halfwidths obtained for only one band is extrapolated to other vibrational bands. Indeed, in the case of low-lying states the vibrational amplitudes are usually small in comparison to the equilibrium distances between the atoms. However, for transitions to highly excited states, the intra-molecular motion cannot be treated as small amplitude vibrations, and as a consequence, corrections due to the intra-molecular interactions are large. The vibrational dependence of the line widths was studied by a high resolution Fourier-transform spectrometer IFS-125M. Line-broadening and line-shifting coefficients derived from the fitting were compared to calculated data.

Line broadening coefficients of the Н₂О-Н₂О system were investigated in the region 15500 – 16000 cm^-1 using a high resolution Fourier-transform spectrometer IFS-125M. The White type multipass absorption cell with a basic length of 60 cm was used. Least-square-fitting algorithm WXSPE was used to retrieve of the spectroscopic parameters from measured spectral data set. Calculations of self-broadening are performed using a semi-empirical approach. This method is further developed by using anharmonic wavefunctions in the estimates of line profiles. This approach explicitly takes into account all scattering channels induced by collisions. Calculated data are in a good agreement with the measured ones.

The Industry Foundation Classes (IFC) is a standard providing an open vendor-independent le format and data model for data interoperability and exchange for Architecture/Engineering/Construction and Facility Management. Some works in the literature addressed the conversion of the standard to the Web Ontology Language, but there is still need of an in depth   ontological analysis of its constructs. With this work we start such an analysis focusing on the IFC type/occurrence distinction. The goal is to increase the correct understanding and use of the standard while ensuring logical coherence, ontological soundness and conceptual clarity.

High-temperature water linelists for three water isotopologues - H₂¹⁶O, H₂ 17 O and H₂¹⁸O are calculated using the newly developed potential energy surfaces (PESs) and the high-quality dipole moment surface (DMS). For H₂¹⁶O, a PES accurate up to 40 000 cm⁻¹ was developed and the energy levels cutoff up to 40 000 cm⁻¹ was used. The lines for all the levels up to J =72 are computed. The accuracy of the PES is an order of magnitude better than the one used for the BT2 linelist. For the two minor isotopologues, less extensive linelists are calculated, which coincide in highest J ≤ 50 and energy levels up to 30 000 cm⁻¹, with the parameters used for the BT2 linelist. A newly-developed method for calculating the PES of isotopologues is used which gives the same level of accuracy for H₂¹⁷O and H₂¹⁸O as obtained for known levels of H₂¹⁶O even when these levels are yet unknown experimentally for the minor isotopologue.

A semiempirical model in the form of Pade approximants, describing vibrational-rotational (VR) interactions in intensities of VR-lines of v₂ water vapor (H₂O) band, was developed. The corresponding to the C_2v molecular symmetry group matrix elements, involved in the expansion of the transformed dipole moment, was applied to the derivation. The treatment of experimental intensities of v₂ H₂O band for transitions with ΔK = ±1 and ΔK = ±3 by means of obtained model results in decreasing the root mean square deviation (RMS) about two times (2.82 % instead of 6.20 %) in comparison to the traditional scheme.

The absorption spectra of pure H₂O with mixtures of broadening gases N₂, Ar, Xe, He, Ar and air have been measured in 1.39 mμ spectral region by high resolution spectrometer based on diode laser (DFB NEL, Japan). For the processing of pure water spectra and it’s mixtures with a different broadening gases in a wide pressure range we used a multispectrum fitting procedure developed at IAO. The program is based on a relatively simple Rautian-Sobel’man line profile and linear pressure dependence of the line profile parameters. H₂O measured spectra bulk processing results in the retrieving of such line parameters: zero-pressure line center positions, intensities, self-broadening and self-shift coefficients of pure water, broadening and shift coefficients for other gases which are describes the experiment with the minimum residuals in a wide pressure range.

Measurements of water vapor absorption spectra in the visible spectral region near 0.44 mkm are performed using FTspectrometer IFS-125M and Light-emitting diode (LED) as source of radiation. Water vapor spectrum has been obtained by averaging over 17136 scans recorded at 34,8 m optical path length, temperature 24 ± 1 С and pressure of sample 24,8 mBar. Due to strong emission of LED source it was possible to achieve signal-to-noise ratio about 104 and to record weak lines with intensities of 6 10-27 cm/molecule. Comparisons with results of early works are made.

In this paper we present the results of Н₂¹⁶О absorption spectrum investigation recorded by a high resolution Fouriertransform spectrometer IFS-125M in the region 15500 – 16000 cm^-1. Absorption path of 34.8 m and resolution of 0.03 см^-1 were chosen to record the spectrum. White type multipass absorption cell with a basic length of 60 cm were used. Light-emitting diode (LED) was applied as a source of radiation. Signal-to-noise ratio is about 10⁴, making it possible to measure parameters of lines with intensity up to 2*10^-27 cm/molecule. Least-square-fitting algorithm was used to retrieve of the spectroscopic parameters from measured spectral data set. Spectral line positions and line intensities derived from the fitting were compared to data obtained in previous works

The measurements of "isolated" CO2 line (6231.6 cm-1) absorption spectra in wide pressure range from 2 to 1000 mbar were performed on 3-channel high-resolution diode laser spectrometer. 4 theoretical models used for the description of lineshape contour: usual Voigt, Hard-collisional (Rautian), Soft-collisional (Galatry), and Speed-dependent Voigt (Boone). LabView based software used for the testing of current lineshape models. This software performed the nonlinear least-squares fit of the model spectrum to the experimental spectra recorded at each pressure individually. The detailed research of weak lines influence to the retrieved parameters of "isolated" CO2 (6231.6 cm-1, R4 band 30013- 00001) is provided. It is shown that the use of Rautian and Galatry lineshape models leads to a significant deviation from linear of the narrowing coefficient pressure dependence while coming to the high pressures range. Most appropriate for the common description of whole experimental spectra in entire range of pressures (up to 1000 mbar) is the Speed- Dependent (Boone) profile.

The results of experimental and theoretical study of the Zeeman splitting of the vibrational-rotational lines in the NO molecule as a function of magnetic field are presented. To record the spectrum the method of laser magnetic resonance (LMR) with using continuous wave frequency-tunable CO laser has been applied. To analyze experimental data of Zeeman splitting, the calculation procedure was developed. This procedure is based on the numerical diagonalization the matrix of the effective molecular Hamiltonian, which includes Zeeman operator corresponding to interaction an external magnetic field with a molecule.

Mathematical concepts of order and ordering relations play multiple roles in semantic technologies. Discrete totally ordered data characterize both input streams and top-k rank-ordered recommendations and query output, while temporal attributes establish numerical total orders, either over time points or in the more complex case of start-end temporal intervals. But also of note are the fully partially ordered data, including both lattices and non-lattices, which actually dominate the semantic strcuture of ontological systems. Scalar semantic similarities over partially-ordered semantic data are traditionally used to return rank-ordered recommendations, but these require complementation with true metrics available over partially ordered sets. In this paper we report on our work in the foundations of order measurement in ontologies, with application to top-k semantic recommendation in workflows. We demonstrate within a moderately large use case that true ordered set metrics are strongly preferable to traditional semantic similarities.

The theory of mereology and its topological extensions, called mereotopologies, are point-free approaches that allow to model information while avoiding several puzzling assumptions typical of set-theoretical systems. Although points can be introduced in amereology or mereotopology, the idea is that one does so only when their existence is clearly motivated. The Region Connection Calculus, RCC, is a mereotopological system that assumes upfront the existence of points: points must be accepted for the system to have the desired semantics. This is awkward from themereological viewpoint and is considered unsatisfactory from the cognitive and the philosophical perspectives on which mereology rests. We prove that, in dimension two andwith the standard semantics, a theory equivalent to RCC can be given without any reference to points at the semantic level also. The theory, based on mereology, uses the topological primitive ‘being a simple region’ (aka ‘being strongly self-connected’).

Researchers who use agent-based models (ABM) to model social patterns often focus on the model's aggregate phenomena. However, aggregation of individuals complicates the understanding of agent interactions and the uniqueness of individuals. We develop a method for tracing and capturing the provenance of individuals and their interactions in the Net Logo ABM, and from this create a "dependency provenance slice", which combines a data slice and a program slice to yield insights into the cause-effect relations among system behaviors. To cope with the large volume of fine-grained provenance traces, we propose use-inspired filters to reduce the amount of provenance, and a provenance slicing technique called "non-preprocessing provenance slicing" that directly queries over provenance traces without recovering all provenance entities and dependencies beforehand. We evaluate performance and utility using a well known ecological Net Logo model called "wolf-sheep-predation".

This is a position paper for the SEAD DataNet Prototype presented at the CASC Research Data Management Implementation Symposium held on March 13-14, 2013 in Arlington, VA.

Major research universities are grappling with their response to the deluge of scientific data emerging through research by their faculty. Many are looking to their libraries and the institutional repository as a solution. Scientific data introduces substantial challenges that the document-based institutional repository may not be suited to deal with. The Sustainable Environment - Actionable Data (SEAD) Virtual Archive specifically addresses the challenges of “long tail” scientific data. In this paper, we propose requirements, policy and architecture to support not only the preservation of scientific data today using institutional repositories, but also its rich access and use into the future.

MapReduce is an effective programming model for large scale text and data analysis. Traditional MapReduce implementation, e.g., Hadoop, has the restriction that before any analysis can take place, the entire input dataset must be loaded into the cluster. This can introduce sizable latency when the data set is large, and when it is not possible to load the data once, and process many times - a situation that exists for log files, health records and protected texts for instance. We propose a data pipeline approach to hide data upload latency in MapReduce analysis. Our implementation, which is based on Hadoop MapReduce, is completely transparent to user. It introduces a distributed concurrency queue to coordinate data block allocation and synchronization so as to overlap data upload and execution. The paper overcomes two challenges: a fixed number of maps scheduling and dynamic number of maps scheduling allows for better handling of input data sets of unknown size. We also employ delay scheduler to achieve data locality for data pipeline. The evaluation of the solution on different applications on real world data sets shows that our approach shows performance gains.

H₂S is being studied as part of the ExoMol project (www.exomol.com) with the aim of producing an accurate and comprehensive list of line positions and intensitiesfor temperatures up to 2000 K. This will provide an important resource for atmospheric modelling of extrasolar planets and cool stars, as well as for the laboratory investigations and pollution studies. A recently computed, variational ro-vibrational hot line list is presented. These computations used the DVR3D and potential energy surface (PES) refined to reproduce the measured data. An ab initio dipole moment surface (DMS) is used for the transitions intensity calculations. Many dipole moment surfaces were constructed at different levels of theory and basis sets, and compared to the available intensity measurements. Our best surface was constructed at over 7000 geometries using CCSD(T)/aug-cc-pV(6+d)Z level of theory with added relativistic and core-electron corrections. The anomalous behavior of H_2S intensities is well-known, and our calculations reproduce this behaviour quantitatively. O With Martin-Drumel and Pirali, we have measured pure rotational transition frequencies of H₂S at room temperature in the 45 to 360 cm^-1 (1.4 to 10.5 THz) region using a Fourier transform spectrometer located at the AILES beamline of the SOLEIL synchrotron. About 1700 lines were detected belonging to the ground vibrational state of H₂³²S, H₂³³S and H₂³⁴S. 60% of these lines are recorded and assigned for the first time, sampling levels as high as J = 26 and K_a = 18. Our variational calculations were used to identify 214 rotational lines of H₂³²S in its first excited bending vibrational state for the first time.

1. J. Tennyson, M. A. Kostin, P. Barletta, G. J. Harris, O. L. Polyansky, J. Ramanlal and N. F. Zobov Comput. Phys. Commun.{163}(85), 2004.
2. T. Cours, P. Rosmus, and V. G. Tyuterev J. Chem. Phys. {117}(223), 2002.
3. A. A. A. Azzam, S. N. Yurchenko, J. Tennyson, M. Martin-Drumel and O. Pirali J. Quant.e Spectrosc. Radiat. Transf. (submitted) 2013.

Properties of published data on spectral line parameters of N₂O and OCS molecules and their isotopologues are described. The information has been extracted from more than 150 sources published within the span of fifty years. The values of the data properties have been computed automatically on their import to system W@DIS (http://wadis.saga.iao.ru/n2o). A classification of the information sources according to validity and trust criteria is presented in the form of an ontological knowledge base relating to the data source of relevance for the two molecules of interest. Published transitions of N₂O and OCS molecules and their associated knowledge base are available in the W@DIS via Internet.

The expert data quality for atmospheric spectroscopy based on a test for conformity to a publishing criterion [1] is described. The spectral data quality is characterized by validity and trust. The validity of expert data must satisfy criteria established on the basis of mathematical models of molecules and criteria for alignment of expert data with primary data. The validity criteria are described by formal statements. A researcher estimates trust to select an expert data source best suited to solving tasks at hand from a certain dataset. Assessment of trust is based on partially formalized statements. In this work, trust is assessed in accordance with a publishing criterion. The latter classifies expert data into a trusted and a distrusted types. The two groups of data vary according to which kind of published data (measured, calculated or reference data) are compared. Assessment of trust reduces to a check of identical transitions in an expert dataset for alignment with published primary data within the required accuracy. The latter varies with the range of change of vacuum wavenumbers. A total of twelve ranges of change of vacuum wavenumbers, beginning with the radio-frequency region and ending with the x-ray frequency region, has been studied. The amount of expert data (HITRAN and GEISA) that fail to satisfy the publishing criterion is shown to vary between 0.1 (CO₂) and 75% (N₂O) for H₂O, N₂O, H₂S, and CO₂ molecules and their isotopologues. To assess trust in expert data for the water molecule, use is made of reference wavenumbers [2-4]. Analysis of six expert datasets (Hitran 2004, 2008, and 2013 and GEISA 2005, 2008, and 2012) published in the past ten years has revealed that the percentage of trusted expert data increases, as new expert datasets for the object under study are published.

An approach to assessing 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.
 

This paper shows an innovative approach for implementation business intelligence systems in advanced threat and risk analysis using spatial component. It demonstrates how to improve intelligence of complete information system by involving spatial extension. Most of business data in data warehouses are often spatial per se, and without using this component, analysis missing very important dimension of the data nature. From other side, frequent problem in enterprise data warehouse is creating relations between tables which come from different sources and without any common attributes; that could be very easily solved by spatial relation. This paradigm of spatialization assumes changing overall system architecture, from data storage, via retrieving to its presentation mechanism. Particular benefit of this approach for threat and risk analysis is effective utilization of location data, advanced spatial analysis techniques and more variety in data visualization. Examples of organizations which need such system are intelligence agencies, emergence services or epidemiology centers.

There  is  increasing  interest  of  organization  for advanced  presentation  and  data  analysis  for  public  users.  This paper   shows   how   to   integrate   data   from   enterprise   data warehouse  with  spatial  data  warehouse,  publish  them  together to  online  interactive  map,  and  enable  public  users  to  perform analysis in simple web interface. As case study is used Business Intelligence   System   for   Investors,   where   data   comes   from different  sources  different levels, structured and unstructured.
This    approach    has    three    phases:    creating    spatial    data warehouse,  implementing  ETL  (extract,  transform  and  load) procedure  for  data  from  different  sources  (spatial  and  non-spatial)  and,  finally,  designing  interface  for  performing  data analysis. The fact, that this is a public site, where users are not known  in  advanced  and  not  trained,  calls  for  importance  of usability  design  and  self-evident  interface.  Investors  are  not willing  to  invest  any  time  in  learning  the  basics  of  a  system. Geographic  information  providers  need  geoportals  to  enable access  to  spatial  data  and  services  via  the  Internet;  and  it  is  a first step in creating Spatial Data Infrastructure (SDI).