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A model for capturing provenance of assertions about chemical substances [article]

Michel Dumontier, Amrapali Zaveri, 0000-0001-5666-1658 Moodley, 0000-0002-2629-6124 Wu
2018 Figshare  
In this paper, we propose a model for capturing provenance of assertions about chemical substances by systematically analyzing three sources: (i) Nanopublications, (ii) Wikidata and (iii) selected Minimal  ...  We analyse provenance terms used in these sources along with their frequency of use and synthesize our findings into a preliminary model for capturing provenance.  ...  We then synthesise our findings to propose a preliminary model for capturing provenance of assertions about chemical substances.  ... 
doi:10.6084/m9.figshare.7325189 fatcat:axlb5pseajawhkz6uh42j3yyaq

PubChemRDF: towards the semantic annotation of PubChem compound and substance databases

Gang Fu, Colin Batchelor, Michel Dumontier, Janna Hastings, Egon Willighagen, Evan Bolton
2015 Journal of Cheminformatics  
Semantic relationships between compounds and substances, chemical descriptors associated with compounds and substances, interrelationships between chemicals, as well as provenance and attribute metadata  ...  PubChem is an open repository for chemical structures, biological activities and biomedical annotations.  ...  As such, there can be many providers of information about a particular chemical substance (e.g., aspirin).  ... 
doi:10.1186/s13321-015-0084-4 pmid:26175801 pmcid:PMC4500850 fatcat:jnivinfhgbc77atpq5gshj7kp4

The Chemical Information Ontology: Provenance and Disambiguation for Chemical Data on the Biological Semantic Web

Janna Hastings, Leonid Chepelev, Egon Willighagen, Nico Adams, Christoph Steinbeck, Michel Dumontier, Franca Fraternali
2011 PLoS ONE  
Here, we describe our work in developing an ontology of chemical information entities, with a primary focus on data-driven research and the integration of calculated properties (descriptors) of chemical  ...  Ontologies enable the definition, classification, and support for querying objects in a particular domain, enabling intelligent computer applications to be built which support the work of scientists both  ...  Acknowledgments The authors would like to thank Colin Batchelor, Andrew Dalke, Ola Spjuth, Peter Murray-Rust, Alan Ruttenberg and Robert Hoehndorf for comments on the ideas contained in this manuscript  ... 
doi:10.1371/journal.pone.0025513 pmid:21991315 pmcid:PMC3184996 fatcat:sm3qaz2fcja2pkwrdiby3u2kb4

ChemAxiom – An Ontological Framework for Chemistry in Science

Nico Adams, Edward Cannon, Peter Murray-Rust
2009 Nature Precedings  
ChemAxiom enables discourse about chemical objects in a computable language and is useful for the management of chemical concepts and data, the retrospective typing of resources, the identification of  ...  We present ChemAxiom as the first ontological framework for chemistry in science.  ...  ChemAxiomMeta will allow the specification of the provenance of chemical data and information.  ... 
doi:10.1038/npre.2009.3714.1 fatcat:5xuhzxfqnzez7doq6qoakpjqp4

Dialectical argumentation for reasoning about chemical carcinogenicity

P McBurney
2001 Logic Journal of the IGPL  
Suppose we have a knowledge base containing the following agreed facts, labeled K1 through K11, about chemicals X , Y and Z: K1: Elements of the chemical structures of Y and Z are similar.  ...  To model such debates, we propose the use of a form of dialectical argumentation, drawing on Habermas' philosophy of Discourse Ethics [9] and Pera's philosophy of science [18] .  ...  An earlier version of this paper was presented at the Symposium on Practical Reasoning organized by the  ... 
doi:10.1093/jigpal/9.2.175 fatcat:74mt3vvcfrcq3ggpcrsqwmghsa

Usage and applications of Semantic Web techniques and technologies to support chemistry research

Mark I Borkum, Jeremy G Frey
2014 Journal of Cheminformatics  
in physical chemistry; a controlled vocabulary for the classification and labelling of chemical substances and mixtures; and, a database of chemical identifiers.  ...  for the use of such a service.  ...  Stohner of the Zurich University of Applied Sciences for his provision of the L A T E X source for the IUPAC Green Book. The authors would like to thank C.  ... 
doi:10.1186/1758-2946-6-18 pmid:24855494 pmcid:PMC4030021 fatcat:ut3a76j4fzg2jgyrzxiqnmrzkq

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Colin L. Bird, Jeremy G. Frey
2013 Chemical Society Reviews  
Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information.  ...  Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the  ...  Acknowledgements The authors would like to acknowledge the support of the Smart Research Framework (JISC) project, EPSRC funded CombeChem e-Science (GR/R67729/01, EP/C008863/1) and the e-Research South  ... 
doi:10.1039/c3cs60050e pmid:23686012 fatcat:dibiolkg4zgixp6npavea765ze

The Use of Expert Systems for Toxicology Risk Prediction [chapter]

Peter Mcburney, Simon Parsons
2005 Predictive Toxicology  
We also examine two expert systems-derek, which predicts a variety of types of toxicology, and star, which predicts carcinogenicity-in some detail. star reasons about carcinogenicity using a system of  ...  The field of artificial intelligence has identified a number of ways of doing this, and some of these approaches are briefly described in this chapter.  ...  FROM A pure chemical substance TO A chemical compound. Most chemicals to which people are exposed are compounds of several chemicals, not pure substances.  ... 
doi:10.1201/9780849350351.ch5 fatcat:7yyj43nanfe3vngivttvw6grga

A semantic datagrid for combinatorial chemistry

K. Taylor, R. Gledhill, J.W. Essex, J.G. Frey, S.W. Harris, D. De Roure
2005 The 6th IEEE/ACM International Workshop on Grid Computing, 2005.  
In this paper we describe the datagrid element of the project, which provides a platform for sophisticated scientific queries and a rich record of experimental data and its provenance.  ...  This datagrid constitutes a significant deployment of Semantic Web technologies and we propose it as an example of a 'Semantic Datagrid'.  ...  For example, one may have a density of substance in any of common states of matter, or computed structures may be created in vacuum or a solvent shell.  ... 
doi:10.1109/grid.2005.1542736 dblp:conf/grid/TaylorGEFHR05 fatcat:ujsd7o75fbdl3hxo7rbcputai4

Life cycle impact assessment sophistication

Jane C. Bare, David W. Pennington, Helias A. Udo de Haes
1999 The International Journal of Life Cycle Assessment  
implications of allowing impact cat egories to be assessed at "midpoint" vs. at "endpoint" level, 4) the difficulty of assessing and capturing the comprehensiveness of the environmental health impact  ...  Prominent practitioners and researchers were invited to present a critical review of the associated factors, including the current limita tions of available impact assessment methodologies and a com parison  ...  for comparative assertions.  ... 
doi:10.1007/bf02979184 fatcat:fiye4te7ubabnili4kuknm2aya


2004 Chemistry education  
Berthollet reworked this idea, considering that the amount of the substances involved in a reaction was a key factor accounting for the chemical forces.  ...  The historical approach of the first key ideas may serve as a basis for an appropriate sequencing of the teaching and learning of chemical equilibrium.  ...  ACKNOWLEDGEMENT: The author is grateful to the following: (a) the two reviewers for their valuable comments; (b) Professor Mansoor Niaz and the Editor for helping with the revision of the initial manuscript  ... 
doi:10.1039/b3rp90031b fatcat:2lfew7af2zb3bfdpabnsq7xqvu

Novel Systems and Membrane Technologies for Carbon Capture

Eshorame Samuel Sanni, Emmanuel Rotimi Sadiku, Emeka Emmanuel Okoro, Sébastien Déon
2021 International Journal of Chemical Engineering  
For instance, some membranes are hydrophobic in nature, which makes them unsuitable for carbon capture operations; hence, it is necessary to consider modifying properties such as thermal stability, chemical  ...  Advances in carbon capture research have led to the use of ionic liquids, enzyme-based systems, microbial filters, membranes, and metal-organic frameworks in capturing CO2.  ...  Acknowledgments e management of Covenant University is appreciated for making available online resources and library archives all through the developmental stages of this manuscript.  ... 
doi:10.1155/2021/6642906 fatcat:xf2vrx4pg5burdaxksibhzmabe

Fairtrace - A Semantic-web Oriented Traceability Solution Applied to the Textile Traceability

Bruno Alves, Michael Schumacher, Fabian Cretton, Anne Le Calvé, Gilles Cherix, David Werlen, Christian Gapany, Bertrand Baeryswil, Doris Gerber, Philippe Cloux
2013 Proceedings of the 15th International Conference on Enterprise Information Systems  
and to be fully usable to non-IT people, including for the modeling of the production processes.  ...  Objectives are the identification of the supply-chain, order management, tracking and problem reporting (such as dangerous substance detection).  ...  supported us with a research license for BigOWLIM.  ... 
doi:10.5220/0004440900360045 dblp:conf/iceis/AlvesSCCCWGBGC13 fatcat:msorpqly4vhylhimya742b4564

Naked in the Face of Contamination

Amelia Fiske
2020 Catalyst Feminism Theory Technoscience  
in a place of environmental hazard, and for building a more inclusive politics of knowledge production in models and assessments of toxicity.  ...  refuse hegemonic assumptions about how chemicals alter and enable life.  ...  I am indebted to their commitment, as well as that of many of their compañeros, to making life more liveable.  ... 
doi:10.28968/cftt.v6i1.32093 fatcat:xwvlhstqbjcklguggokekaxmyy

An Ontology Framework for Water Quality Management

Lule Ahmedi, Edmond Jajaga, Figene Ahmedi
2013 International Semantic Web Conference  
Our vision is to build a pure Semantic Web framework for effective management of water quality.  ...  A couple of case studies from surface waters and drinking waters have been used to illustrate the usability of the proposed ontology.  ...  , implemented by University of Prishtina.  ... 
dblp:conf/semweb/AhmediJA13 fatcat:ppfipprekngwlgoyrvcjr7k3eu
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