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Geochemical studies of natural calcareous materials
No full textTyrimo tikslas Išanalizuoti ir pateikti duomenis apie karbonatingų medžiagų švarumą ir kokybę – geocheminę sudėtį, organinės medžiagos kiekį, neutralizuojančią galiąDuring studies research on natural calcareous materials distribution and main agronomic characteristics carried out. Sources of literature and material of archives on calcareous sediments depositions been generalised and number of deposits distributed in naturally acid regions areas were selected to for studies. It was determined that depositions are common in Southeast Lithuania and two major types are presented. The quality parameters of natural limes fitting minimum standard requirements, but materials are diverse geochemically even in the different layer of same deposit. Because of small amounts, very local depositions, unfavourable excavation conditions and with regard to location of deposits in protected areas exploitation of natural lime deposits are non-perspective
A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
No full textSiekdami geresnio duomenų atsekamumo teoretinės medžiagotyros srityje įgyvendinome skaičiavimų platformos AiiDA ir teoretinės atviros mažų molekulių kristalografinės duomenų bazės TCOD integravimą.In order to make results of computational scientific research findable, accessible, interoperable and
re-usable, it is necessary to decorate them with standardised metadata. However, there are a number
of technical and practical challenges that make this process difficult to achieve in practice. Here the
implementation of a protocol is presented to tag crystal structures with their computed properties,
without the need of human intervention to curate the data. This protocol leverages the capabilities
of AiiDA, an open-source platform to manage and automate scientific computational workflows, and
the TCOD, an open-access database storing computed materials properties using a well-defined and
exhaustive ontology. Based on these, the complete procedure to deposit computed data in the TCOD
database is automated. All relevant metadata are extracted from the full provenance information
that AiiDA tracks and stores automatically while managing the calculations. Such a protocol also
enables reproducibility of scientific data in the field of computational materials science. As a proof
of concept, the AiiDA–TCOD interface is used to deposit 170 theoretical structures together with
their computed properties and their full provenance graphs, consisting in over 4600 AiiDA nodes
Selection of null model in studies of species richness gradients
No full textWe discuss claims that both uniform and mid-domain modeling approaches are equally valid in studies of species richness gradients. We argue that although they are both valid null models, they are not equally realistic in naturally bounded or virtually unbounded domains, and each model should be considered for different use in macroecology.We discuss the claims that both uniform and mid-domain modeling approaches are equally valid in studies of species richness gradients. We argue that although they are both valid null models, they are not equally realistic in naturally bounded or virtually unbounded domains, and each model should be considered for different use in macroecology
MODELING OF THE BASIC PEDOSPHERE GASSES COMPONENTS AT HETEROGENIC LANDSCAPE
No full textPedosfera yra atmosferos ir kitų pamatinių žemės sferų jungtis, siekiant racionaliai naudoti jos išteklius reikia plėsti bazines žinias, suderintas su besikeičiančia aplinkos dinamika. Ekosistemų ir jų komponentų pažeidžiamumo tyrimai ypač aktualus koncentruotose gyvulininkystes vietose (daugiau kaip 250 sąlyginių gyvulių) – potencialiose taršos zonose. Darbo metu susisteminus ir įvertinus duomenis buvo prognozuojami gamtinėje aplinkoje vykstantys savaiminiai ir dėl antropogeninio poveikio atsirandantys C ir N ciklų pokyčiai, šių kitimų tendencijos. Darbo eigoje išnagrinėjus visą turimą medžiagą bei įvertinus dabartinę teritorijos situaciją buvo sudarytos sąlygos koreguoti funkcinių zonų ribas laikantis racionalaus minimizavimo ir išorinių ir tranzitinių zonų ribų optimizavimo kriterijų. Atliktas baseino teritorijos zonavimas pagal atskirus parinktus anglies sankaupų parametrus. Ataskaitą sudaro 33 puslapiai teksto ir priedai, pateiktos 8 lentelės ir 10 iliustracijų.For the rational use of the pedospere resources is necessary to expand basic knowledge in a line with the changing dynamics of the environment. Soil vulnerability research is especially relevant at concentrated areas of husbandry (≥250 of an animal units) - potential contamination zones. The main aim of this project is to asses the interactions of abiotic and biotic factors as expression on C and N patterns, trends and provide preventive measures for the neutralization of the possible negative consequences. Modeling of available experimental material and assessment of current situation enabled adjusting of the functional areas within reasonable limits and minimizing and optimization external and transit zones. It resulted in contouring of basin to the individual parameters maps selected carbon pool parameters. This report comprises 33 pages of text and annexes of the 8 tables and 10 illustrations
Data for Visual Analysis of Regional Economic Development
No full textThe aim of this research is to evaluate economic efficiency by measuring how regional resources are reflected in the economic results. The analysis focuses on new member states of European Union that joined the EU in 2004. Regions of the Central and Eastern European Union and the Baltic States are analysed. These territories have a comparatively common experience of market and infrastructure development and could be evaluated as economically comparable units. As the EU Cohesion policy funds are distributed according to NUTS2 regional level, this regional level is selected for the analysis. Selected NUTS2 territorial units are of 800 thousand to 3 million population size. Because of this criteria, more densely populated areas form separate region, as Prague or Bratislava, that consist of capitals and are more economically developed than less urban territories. Overall, 40 regions are involved in the analysis of 8 countries: Estonia (EE), Latvia (LV), Lithuania (LT), Poland (PL), Czechia (CZ), Slovakia (SK), Slovenia (SL), Hungary (HU). Data is from the Eurostat database. The EU nomenclature of territorial units for statistics ensures harmonised standards in the collection and transmission of regional data, guarantees that published regional statistics are based on comparable data and enables the analysis and comparison of the socioeconomic situation of the regions.
Regional economic indicators:
GDP - Gross domestic product, PPS (purchasing power standard) per inhabitant;
HR_SC_TH - Persons employed in science and technology, per cent of total population;
HR_TER - Persons with tertiary education, per cent of total population;
R&D_EXP - Cumulative intramural research and development expenditure (during previous 5 years), PPS per inhabitant;
PATENT - Patents (during previous 5 years), per capita;
HTC_EMP - Employment in high-technology manufacturing and knowledge-intensive high-technology services, per cent of total employment;
LMTC_EMP - Employment in low and medium technology manufacturing, per cent of total employment;
AGR_EMP - Employment in agriculture, forestry and fishing; mining and quarrying, per cent of total employment;
POP_DENS - Population density, inhabitants per square km;
ROAD_DENS - Railway network density, total railway lines per thousand square km;
TOUR_NGHT - Nights spent at tourist accommodation establishments, per thousand inhabitants.
Content: initial data matrix; matrix after normalization by z-score; correlation matrix R; matrix V for visual analysis of correlations.The aim of this research is to evaluate economic efficiency by measuring how regional resources are reflected in the economic results. The analysis focuses on new member states of European Union that joined the EU in 2004. Regions of the Central and Eastern European Union and the Baltic States are analysed. These territories have a comparatively common experience of market and infrastructure development and could be evaluated as economically comparable units. As the EU Cohesion policy funds are distributed according to NUTS2 regional level, this regional level is selected for the analysis. Selected NUTS2 territorial units are of 800 thousand to 3 million population size. Because of this criteria, more densely populated areas form separate region, as Prague or Bratislava, that consist of capitals and are more economically developed than less urban territories. Overall, 40 regions are involved in the analysis of 8 countries: Estonia (EE), Latvia (LV), Lithuania (LT), Poland (PL), Czechia (CZ), Slovakia (SK), Slovenia (SL), Hungary (HU). Data is from the Eurostat database. The EU nomenclature of territorial units for statistics ensures harmonised standards in the collection and transmission of regional data, guarantees that published regional statistics are based on comparable data and enables the analysis and comparison of the socioeconomic situation of the regions.
Regional economic indicators:
GDP - Gross domestic product, PPS (purchasing power standard) per inhabitant;
HR_SC_TH - Persons employed in science and technology, per cent of total population;
HR_TER - Persons with tertiary education, per cent of total population;
R&D_EXP - Cumulative intramural research and development expenditure (during previous 5 years), PPS per inhabitant;
PATENT - Patents (during previous 5 years), per capita;
HTC_EMP - Employment in high-technology manufacturing and knowledge-intensive high-technology services, per cent of total employment;
LMTC_EMP - Employment in low and medium technology manufacturing, per cent of total employment;
AGR_EMP - Employment in agriculture, forestry and fishing; mining and quarrying, per cent of total employment;
POP_DENS - Population density, inhabitants per square km;
ROAD_DENS - Railway network density, total railway lines per thousand square km;
TOUR_NGHT - Nights spent at tourist accommodation establishments, per thousand inhabitants.
Content: initial data matrix; matrix after normalization by z-score; correlation matrix R; matrix V for visual analysis of correlations
Fitting of univariate mixture distributions to data using various approaches
No full textStatistinių skirstinių mišinių parinkimas vienmačiams duomenimsFitting of univariate mixture distributions to data using various approache
Transformation of elderly care sector: demand for services and labour force and quality of work
No full textLietuvoje visuomenės senėjimo ir jo pasekmių aspektai dažniausiai tiriami iš demografinės, ekonominės, socialinės politikos perspektyvų, analizuojant pagyvenusių žmonių pajamų lygį, pensijų sistemą, subjektyvią gerovę, atskirų paslaugų kokybę, prieinamumą ir pan. Tačiau faktiškai nėra tyrimų apie socialinės globos paslaugų pagyvenusiems asmenims organizacinius modelius ir jų galimas transformacijas ateinančių 10-15 metų perspektyvoje, taip pat globos sektoriaus aprūpinimo darbo jėga problemas, užimtumo kokybę, o ypatingai, šių dviejų globos sektoriaus pusių sąveiką. Šių žinių stoka verčia daryti mažai pagrįstas ir labai paviršutiniškas prognozes apie globos paslaugų pagyvenusiems asmenims plėtros poreikius, nors 2030 m. 80+ metų amžiaus ribą bus peržengę apie 150 tūkst. šalies gyventojų, taigi globos paslaugos taps reikšminga šalies ekonomikos dalimi. Todėl siūlomas tyrimas siekia pažvelgti į globos paslaugų pagyvenusiems asmenims sistemą iš dualistinės – paslaugų vartotojo ir paslaugų teikėjo perspektyvų, kas leistų pateikti rekomendacijas tiek pačios paslaugų sistemos plėtrai, tiek užimtumo sąlygų šiame sektoriuje gerinimui (kitaip tariant, kaip reikėtų gerinti darbo kokybę, kad būtų kuriamos vartotojų lūkesčius atitinkančios paslaugos). Tiek Lietuvoje, tiek kitose ES šalyse dominuoja nuomonė, kad pagyvenę asmenys teikia prioritetą pagalbos namuose paslaugoms ar netgi tik pinigams šioms paslaugoms nusipirkti, kas sukuria mažai apibrėžtą, nestandartizuotą aplinką paslaugų teikimui ir darbuotojų užimtumo organizavimui. Atliktas kompleksinis tyrimas, apimantis kiekybinių bei kokybinių tyrimų metodologijas bei metodus, leis įvertinti, kiek ši nuomonė pagrįsta Lietuvoje ir kokios galimos globos sektoriaus transformacijos ateityje šia prasme. Be to, tyrimas leis įvertinti darbo sąlygas, užimtumo kokybę teikiant pagalbą namuose ir teikiant neformalios globos šeimoje paslaugas bei pasiūlyti vartotojų lūkesčių bei užimtumo kokybės suderinimo kryptis, principus ir priemones.In Lithuania, the aspects of population ageing and the consequences thereof are usually analysed from demographic, economic and social perspectives, focusing on elderly incomes, pension system, subjective well-being, quality of and access to individual services, etc. However, there is actually no research on models of the organisation of social care services for the elderly and their likely transformations in the next 10-15 years, on problems of labour supply and employment quality in the care sector and, in particular, on interactions between the two sides of the care sector. The lack of relevant knowledge yields some poorly justified and very sketchy projections for the future development of aged care services, though the country’s population aged 80+ will be about 150,000 by 2030. Therefore, the proposed research is designed to analyse the system of care services for the elderly from a dualistic perspective, i.e. that of service consumers and service providers. This would allow making recommendations on the development of the system itself and on the improvement of employment conditions in this sector (how to improve the quality of work to develop services that meet consumer expectations). The prevailing opinion in Lithuania and other Member States is that elder people prefer services at home or give priority to money for buying home helps. This creates a vaguely defined, non-standardised environment for service delivery and organisation of employment in the care sector. The complex research encompassing quantitative and qualitative research methodologies and techniques will provide answers as to the justification of the above opinion in Lithuania and likely future transformations of care services in this area. Also, the research will enable to assess working conditions, employment quality in providing home helps and informal home care services, as well as to propose the trends, principles and measures for matching consumer expectations and employment quality
2HDM parameter sets
No full textParameter sets from Anton Kuncinas for the 2HDMParameter sets from Anton Kuncinas for the 2HD
Use of Prior Small Molecule Crystallographic Knowledge for Refinement of Macromolecular Structures: Application of the Crystallography Open Database
No full textMažų molekulių stereocheminės informacijos rinkiniai, skirti molekulių patikslinimui ir tikrinimui, susiduria su dviem apribojimais: licencijomis bei
galimu atsilikimu nuo sparčiai besivystančių tyrimų rezultatų. Naujas mažų molekulių stereocheminės informacijos rinkinys išvedamas iš atviros prieigos mažų molekulių duomenų bazės COD naudojantis nauja mažų molekulių cheminės įvairovės aprašymo metodika bei Bajeso (Bayesian) karkasu, sukuriamos priemonės automatiniam rinkinio atnaujinimui realiame laike. Automatiniais metodais išvestas stereocheminės informacijos rinkinys yra palyginamas su ankstesniais darbais šioje srityje bei panaudojamas neįprastiems mažų molekulių geometriniams bruožams aptikti, bet galėtų būti pagerintas ištaisius COD duomenų klaidas bei pagerinus naudojamo tikėtinumo maksimizavimo algoritmo inicializaciją bei konvergavimo greitį.Libraries of small molecule stereochemical information, used for
refinement and validation of small molecules and macromolecule-ligand complexes,
are subjected to two limitations: licensing and possibility to become outdated. A
novel library of small molecule stereochemical information is constructed from the
Crystallography Open Database (COD), harnessing a new method for description
of the variety of small molecule chemical environments and Bayesian framework.
Means for automatic renewal of the library in the real time are devised. The result
of the research is comparable to the previous works and proves to be useful in the
detection of unusual geometric features in small molecules. The library can be
improved by devising better means of initialisation of the expectation maximisation
algorithm and speeding up the convergence