Semantically Resolving Type Mismatches in Scientific Workflows

Scientists are increasingly utilizing Grids to manage large data sets and execute scientific experiments on distributed resources. Scientific workflows are used as means for modeling and enacting scientific experiments. Windows Workflow Foundation (WF) is a major component of Microsoft’s .NET technology which offers lightweight support for long-running workflows. It provides a comfortable graphical and programmatic environment for the development of extended BPEL-style workflows. WF’s visual features ease the syntactic composition of Web services into scientific workflows but do nothing to assure that information passed between services has consistent semantic types or representations or that deviant flows, errors and compensations are handled meaningfully. In this paper we introduce SAWSDL-compliant annotations for WF and use them with a semantic reasoner to guarantee semantic type correctness in scientific workflows. Examples from bioinformatics are presented

РЕКУРРЕНТНАЯ АППРОКСИМАЦИЯ ПАРАМЕТРОВ УДЕРЖИВАНИЯ КАК СПОСОБ ПОДТВЕРЖДЕНИЯ ОБРАЗОВАНИЯ ГИДРАТОВ N-ЗАМЕЩЕННЫХ СУЛЬФОНАМИДОВ В УСЛОВИЯХ ОБРАЩЕННО-ФАЗОВОЙ ВЭЖХ

The confirmation of the correspondence of the detected forms of analytes to their molecular structures seems to be one of the principal problems of analytical chemistry. The previous analysis of the series of drugs by reversed-phase HPLC allowed revealing that the retention regularities of the complex polyfunctional organic compounds containing sulfonamide groups -SO2-N differ from those of other compounds. It was explained by reversible formation of their hydrate forms. To verify this proposition, three model N-substituted arylsulfon­ami­des were synthesized, namely N,N-diethyl- (I), N-allyl- (II), and N-phenyl (III). The consideration of the dependencies of these analytes net retention times (tR) in reverse-phase HPLC on the content of orga­nic solvent (C, methanol) in an eluent did not permit us to reveal any regularities or anomalies due to the non-linearity of such depen­den­cies. However, to achieve this, the recurrent appro­ximation was re­com­mended, tR(C + DC) = atR(C ) + b (*), where DC = const – con­stant varia­tions of concentration of methanol (5% in our case), а and b – coefficients calculated by Least Squares Method. If the chemical origin of the analytes at the outlet of the chromatographic column remained the same within concentration range Сmin С Сmax, dependencies (*) were linear with correlation coefficients R 0.999. Yet, if additional chemical transformations of analytes took place, na­me­ly rever­sible formation of hydrates (or variations of their composition) due to the presence of water in an eluent, it led to the deviations of recurrent dependencies (*) from linea­rity. Three sulfonamides under characterization corresponded to different kinds of such deviations: non-linearity within the whole range Сmin С Сmax (amide I), presence of two linear dependencies instead of one (amide II), and linearity within the whole range Сmin С Сmax (amide III). First two cases corres­ponded to the interconver­si­on of anhydrous forms and hydrates, or (less probable) different hydrates, while the latter meant the existence of analyte in the single form (pro­ba­b­ly hydrate). Thus, the ana­ly­sis of mo­del compounds confirmed that the presence of the polar functionality -SO2-N was just the reason of hydrate formation in water soluti­ons.Keywords:  High performance liquid chromatography, correspondence of detected forms of analytes to their molecular structures, N-substituted p-toluenesulfo­nyl­amides, retention parameters, recurrent approximation, revealing hydrate formati­on.DOI: http://dx.doi.org/10.15826/analitika.2020.24.4.006 Tatiana A. Kornilova,   Abdennour Derouiche,  Igor G. ZenkevichSt. Petersburg State University, Institute for Chemistry, Universitetskii prosp., 26, St. Petersburg 198504, Russian FederationПодтверждение соответствия детектируемых форм аналитов приписываемым им молекулярным структурам – одна из важнейших задач аналитической химии. Ранее в результате анализа серии лекарственных препаратов методом обращенно-фазовой ВЭЖХ было установлено, что  закономерности удерживания сложных полифункциональных органических соединений, содержащих сульфонамидные группы -SO2-N , отличаются от остальных, что обусловлено обратимым образованием их гидратных форм. Для проверки этого предположения специально синтезированы три модельных аналита класса N-заме­щен­ных арилсульфонамидов: N,N-диэтил- (I), N-аллил- (II) и N-фенил- (III). Рассмо­т­рение зависимостей абсолютных времен удерживания (tR) этих ана­ли­тов в обра­щен­но-фа­зо­вой ВЭЖХ от содержа­ния органического раствори­те­ля (ме­тано­ла) в элю­енте (C) не позволяет вы­яв­­ить какие-либо закономерно­сти или аномалии из-за не­ли­ней­нос­ти таких зависимостей. Однако такие возможности дает использование ре­куррент­ной ап­про­кси­ма­ции времен удержива­ния tR(C + DC) = atR(C ) + b (*), где DC = const – постоян­ный «шаг» изменения кон­цен­т­рации метанола (в нашем случае 5 % объемн., а и b – коэффи­ци­енты, вычис­ляе­мые методом наимень­ших квадратов. Если в некотором интервале Смин С Смакс химическая природа анали­тов на выходе из хроматографической колонки неизменна, то зависимости (*) обычно линейны с коэффициентами корре­ляции R 0.999. Если же наблюдаются дополнительные химические превраще­ния анали­тов, обус­ловленные вариациями содержания воды в элюенте, в том числе – об­ратимое образование гидратов (или изменение их состава), то это проявляется в отклонениях рекуррентных зависимостей (*) от линейности. Их особенности не­одинаковы для трех охарактеризо­ван­ных сульфонамидов: не­линей­но­сть во всем диапазоне Смин С Смакс (I), наличие двух линейных участков вместо од­ного (II) и линейность во всем диапазоне концентраций ор­ганичес­ко­го раство­ри­теля (III). Первые два случая соответствуют взаимным пре­вращени­ям гидратированных и негидратированных форм аналитов или (менее вероятно) гидратов разного состава, а по­следний – существо­ва­нию аналита в условиях ВЭЖХ анализа только в од­ной форме (предположи­тельно, гидратной). Тем самым подтверждено, что струк­­­ту­р­ной предпо­сыл­кой образования гидратов яв­ляет­ся именно присутствие поляр­ной фун­кцио­на­льной группы -SO2-N в молекуле.Ключевые слова:  Высокоэффективная жидкостная хроматография, соответствие детектируемых форм аналитов их молекулярным структурам, N-заме­щен­ные п-толуолсульфониламиды, параметры удерживания, рекуррентная ап­прок­симация, выявление образования гидратов.DOI: http://dx.doi.org/10.15826/analitika.2020.24.4.00

Developing national obesity policy in middle-income countries: a case study from North Africa

Background The prevalence of overweight and obesity is a rapidly growing threat to public health in both Morocco and Tunisia, where it is reaching similar proportions to high-income countries. Despite this, a national strategy for obesity does not exist in either country. The aim of this study was to explore the views of key stakeholders towards a range of policies to prevent obesity, and thus guide policy makers in their decision making on a national level. Methods Using Multicriteria Mapping, data were gathered from 82 stakeholders (from 33 categories in Morocco and 36 in Tunisia) who appraised 12 obesity policy options by reference to criteria of their own choosing. Results The feasibility of policies in practical or political terms and their cost were perceived as more important than how effective they would be in reducing obesity. There was most consensus and preference for options targeting individuals through health education, compared with options that aimed at changing the environment, i.e. modifying food supply and demand (providing healthier menus/changing food composition/food sold in schools); controlling information (advertising controls/mandatory labelling) or improving access to physical activity. In Tunisia, there was almost universal consensus that at least some environmental-level options are required, but in Morocco, participants highlighted the need to raise awareness within the population and policy makers that obesity is a public health problem, accompanied by improving literacy before such measures would be accepted. Conclusion Whilst there is broad interest in a range of policy options, those measures targeting behaviour change through education were most valued. The different socioeconomic, political and cultural contexts of countries need to be accounted for when prioritizing obesity policy. Obesity was not recognized as a major public health priority; therefore, convincing policy makers about the need to prioritize action to prevent obesity, particularly in Morocco, will be a crucial first step

Analytical aspects of organic compounds retention indices dependence in reversed phase HPLC on the content of methanol in eluent

В результате определения индексов удерживания (RI) 11 органических соединений различной полярности в обращенно-фазовой (ОФ) ВЭЖХ при использовании метанола в составе элюента ( С ) вычислены коэффициенты зависимости RI( С ), т.е. d RI/ dС . Формально такие параметры эквивалентны температурным коэффициентам газохроматографических индексов удерживания, b = d RI/ dT . Показано, что эти коэффициенты варьируют в широких пределах (в настоящей работе от -2.0 до +4.6), что указывает на необходимость выявления факторов, определяющих их знак и величину. Установлено, что корреляция величин d RI/ dС с самими индексами удерживания и со значениями факторов гидрофобности log P (логарифмы коэффициентов распределения в гетерофазной системе 1-октанол/вода), практически отсутствует. Лучше всего коэффициенты d RI/ dС коррелируют с такими характеристиками полярности органических соединений, как гомологические инкременты факторов гидрофобности ( i logP) и гомологические инкременты индексов удерживания ( i RI). Такие преобразования значений различных свойств А как гомологические инкременты характеризуют разные гомологи вне зависимости от их положения в гомологических рядах, так что величины i logP и i RI являются характеристиками полярности соответствующих рядов. Подобный подход позволил установить, что зависимость индексов удерживания в ОФ ВЭЖХ от содержания метанола в составе элюента определяется именно полярностью аналитов и их гидрофобно-гидрофильными характеристиками. Для неполярных аналитов типично соотношение d RI/ dC > 0, тогда как для полярных - d RI/ dC 0 is typical for non-polar analytes, while for polar compounds the negative signs of these coefficients are typical, d RI/ dC < 0. Hence, determining even the sign of this coefficient provides the important information on the chemical origin of analytes.Экспериментальные данные настоящей работы получены в Ресурсном центре «Методы анализа состава вещества» Научного парка Санкт-Петербургского государственного университета. Авторы благодарят сотрудников Центра за содействие.Experimental data for the current work were obtained at the Center for Chemical and Material Researches of Research Park of St. Petersburg State University. The authors are grateful to the staff of this Center for assistance

The relationship of organization Failure Modes and Effects Analysis with the safety quality for Supply Chain Risk Management

Abstract- Supply chain risk management (SCRM) is a key component of not only supply success but firm success as well. All Companies aim to achieve the highest level in quantity and quality of their products in the shortest time while preserving the safety of their workers and providing all appropriate conditions for them. Whereas many institutions spend a lot of money to implement international safety and quality standards in order to reach this goal, they continue to suffer from some failures on the level of worker safety and unstable product quality. The presence of the human factor necessarily means the possibility of errors, and these errors naturally have accumulations that may reach even the furthest point in the organization and this leads to an increased possibility of accidents and fluctuations in product quality and waste of time. In view of the common goals and similarities between the Failure Modes and Effects Analysis (FMEA) organization, supply chain risk management, and the effective pivotal role of the FMEA organization in extracting points of failure and errors at the FMEA organization and field levels. Linking them in a way that allows managers to explore errors in the least time possible to remedy its consequences. The relationship between the FMEA organization and product quality management aims to improve performance and improve product quality in the shortest possible time

Thermal Annealing Effect on Poly(3-hexylthiophene): Fullerene:Copper-Phthalocyanine Ternary Photoactive Layer

We have fabricated poly(3-hexylthiophene) (P3HT)/copper phthalocyanine (CuPc)/fullerene (C60) ternary blend films. This photoactive layer is sandwiched between an indium tin oxide (ITO)/poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT/PSS) photoanode and a bathocuproine (BCP)/aluminium photocathode. The thin films have been characterized by atomic force microscope (AFM) and ultraviolet/visible spectroscopy in order to study the influence of P3HT doping on the morphological and optical properties of the photoactive layer. We have also compared the I-V characteristics of three different organic solar cells: ITO/PEDOT:PSS/CuPc 0.5 :C60 0.5 /BCP/Al and ITO/PEDOT:PSS/P3HT 0.3 :CuPc 0.3 :C60 0.4 /BCP/Al with and without annealing. Both structures show good photovoltaic behaviour. Indeed, the incorporation of P3HT into CuPc:C60 thin film improves all the photovoltaic characteristics. We have also seen that thermal annealing significantly improves the optical absorption ability and stabilizes the organic solar cells making it more robust to chemical degradation