Rule Responder: A Rule-Based Semantic eScience Service Infrastructure

To a large degree information and services for chemical e-Science have become accessible -anytime, anywhere -but not necessarily useful. The Rule Responder eScience middleware is about providing information consumers with rule-based agents to transform existing information into relevant information of practical consequences, hence providing control to the end-users to express in a declarative rule-based way how to turn existing information into personally relevant information and how to react or make automated decisions on top of it

Urban integrated meteorological observations: practice and experience in Shanghai, China

Observations of atmospheric conditions and processes in citiesare fundamental to understanding the interactions between the urban surface and weather/climate, improving the performance of urban weather, air quality and climate models, and providing key information for city end-users (e.g. decision-makers, stakeholders, public). In this paper, Shanghai's urban integrated meteorological observation network (SUIMON) and some examples of intended applications are introduced. Its characteristics include being: multi- purpose (e.g. forecast, research, service), multi-function (high impact weather, city climate, special end-users), multi-scale (e.g. macro/meso-, urban-, neighborhood, street canyon), multi-variable (e.g. thermal, dynamic, chemical, bio-meteorological, ecological), and multi- platform (e.g. radar, wind profiler, ground-based, satellite based, in-situ observation/ sampling). Underlying SUIMON is a data management system to facilitate exchange of data and information. The overall aim of the network is to improve coordination strategies and instruments; to identify data gaps based on science and user driven requirements; and to intelligently combine observations from a variety of platforms by using a data assimilation system that is tuned to produce the best estimate of the current state of the urban atmosphere

Semantic Web Representation for Phytochemical Ontology Model

Nowadays people are more health conscious; they monitor the ingredients and nutrients of what they eat. Fruits and vegetables, which are rich of phytochemicals, are always chosen as a good diet. Phytochemicals are rich of nutrients and can give health benefits to the takers. Previous research has modelled the phytochemicals into its chemical structure and colours according to group of fruits and vegetables ontologically. However, there is no semantic web representation of that ontology model that makes the information more sharable among users. Therefore, in this paper, we develop a semantic web for phytochemical ontology model by linking the user interface to ontology model using JENA framework. The data from the ontology is read by using SPARQL query to display information to the front-end user. By having this semantic web representation, it is hoped that the knowledge is more accessible and shareable among intended users

C-SPADE : a web-tool for interactive analysis and visualization of drug screening experiments through compound-specific bioactivity dendrograms

The advent of polypharmacology paradigm in drug discovery calls for novel chemoinformatic tools for analyzing compounds' multi-targeting activities. Such tools should provide an intuitive representation of the chemical space through capturing and visualizing underlying patterns of compound similarities linked to their polypharmacological effects. Most of the existing compound-centric chemoinformatics tools lack interactive options and user interfaces that are critical for the real-time needs of chemical biologists carrying out compound screening experiments. Toward that end, we introduce C-SPADE, an open-source exploratory web-tool for interactive analysis and visualization of drug profiling assays (biochemical, cell-based or cell-free) using compound-centric similarity clustering. C-SPADE allows the users to visually map the chemical diversity of a screening panel, explore investigational compounds in terms of their similarity to the screening panel, perform polypharmacological analyses and guide drug-target interaction predictions. C-SPADE requires only the raw drug profiling data as input, and it automatically retrieves the structural information and constructs the compound clusters in real-time, thereby reducing the time required for manual analysis in drug development or repurposing applications. The web-tool provides a customizable visual workspace that can either be downloaded as figure or Newick tree file or shared as a hyperlink with other users. C-SPADE is freely available at http://cspade.fimm.fi/.Peer reviewe

IMPACT OF REACH AND CLP REGULATION ON THE CONTENT OF SAFETY DATA SHEET

Safety Data Sheet (hereinafter SDS) is a document that provides a mechanism for transfer of adequate safety information on hazardous substances and mixtures. SDS allows users to undertake the necessary measures to protect human health and safety in the workplace and environment. SDS is defined by the REACH Regulation (1907/2006/EC), Annex II. By the implementation of REACH for substances and mixtures which are dangerous to human health and the environment the SDS has become an extended document that contains the Exposure scenario. It is necessary to prepare Exposure scenario for substances manufactured or imported in quantities of more than 10 t/y that have PBT and/or vPvB properties or are classified into some other class of hazard in accordance with Art. 14 of the REACH Regulation. Exposure scenario is part of the Chemical Safety Report, within the Chemical safety assessment as a part of registration dossier. Classification, labeling and packaging of substances and mixtures is carried out in accordance with the CLP Regulation (1272/2008/EC). CLP Regulation follows the criteria for classification of chemicals given by the UN, the so-called Global Harmonized System of Classification and Labeling of Chemicals (GHS). Regulation brings new classification criteria, hazard symbols (pictograms) and warning labels and statements H and P by replacing R and S phrases. Both of regulations have a major impact on the content of SDS, which has become larger and more complex document for its creator (manufacturer) and the end user. We believe that the industry should take some steps to create a compendious version of SDS, which will have practical application in everyday life and will be convenient to the storekeeper, carriers, end users of dangerous chemicals, i.e. for people who are in a direct contact with dangerous chemicals in order to protect themselves timely and adequately from undesirable effects

Collaborative e-science architecture for Reaction Kinetics research community

This paper presents a novel collaborative e-science architecture (CeSA) to address two challenging issues in e-science that arise from the management of heterogeneous distributed environments: (i) how to provide individual scientists an integrated environment to collaborate with each other in distributed, loosely coupled research communities where each member might be using a disparate range of tools; and (ii) how to provide easy access to a range of computationally intensive resources from a desktop. The Reaction Kinetics research community was used to capture the requirements and in the evaluation of the proposed architecture. The result demonstrated the feasibility of the approach and the potential benefits of the CeSA

Information Outlook, September 2005

Volume 9, Issue 9https://scholarworks.sjsu.edu/sla_io_2005/1008/thumbnail.jp

The Chemical Abstacts Centennial: Whither CAS?

Essay summarizing the history of Chemical Abstracts Service (CAS) and recommendations for future development of their SciFinder database product.UT Librarie