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On InChI and evaluating the quality of cross-reference links.

ABSTRACT: BACKGROUND:There are many databases of small molecules focused on different aspects of research and its applications. Some tasks may require integration of information from various databases. However, determining which entries from different databases represent the same compound is not straightforward. Integration can be based, for example, on automatically generated cross-reference links between entries. Another approach is to use the manually curated links stored directly in databases. This study employs well-established InChI identifiers to measure the consistency and completeness of the manually curated links by comparing them with the automatically generated ones. RESULTS:We used two different tools to generate InChI identifiers and observed some ambiguities in their outputs. In part, these ambiguities were caused by indistinctness in interpretation of the structural data used. InChI identifiers were used successfully to find duplicate entries in databases. We found that the InChI inconsistencies in the manually curated links are very high (28.85% in the worst case). Even using a weaker definition of consistency, the measured values were very high in general. The completeness of the manually curated links was also very poor (only 93.8% in the best case) compared with that of the automatically generated links. CONCLUSIONS:We observed several problems with the InChI tools and the files used as their inputs. There are large gaps in the consistency and completeness of manually curated links if they are measured using InChI identifiers. However, inconsistency can be caused both by errors in manually curated links and the inherent limitations of the InChI method.

SUBMITTER: Galgonek J

PROVIDER: S-EPMC4005828 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature

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On InChI and evaluating the quality of cross-reference links.

Galgonek Jakub J Vondrášek Jiří J

Journal of cheminformatics 20140417

<h4>Background</h4>There are many databases of small molecules focused on different aspects of research and its applications. Some tasks may require integration of information from various databases. However, determining which entries from different databases represent the same compound is not straightforward. Integration can be based, for example, on automatically generated cross-reference links between entries. Another approach is to use the manually curated links stored directly in databases. ...[more]

PMID: 24742140

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Project description:BackgroundAs representatives of health information communication platforms accessed through mobile phones and mobile terminals, health-related WeChat public accounts (HWPAs) have a large consumer base in the Chinese-speaking world. However, there is still a lack of general understanding of the status quo of HWPAs and the quality of the articles they release.ObjectiveThe aims of this study were to assess the conformity of HWPAs to the Health on the Net Foundation Code of Conduct (HONcode) and to evaluate the suitability of articles disseminated by HWPAs.MethodsThe survey was conducted from April 23 to May 5, 2019. Based on the monthly (March 1-31, 2019) WeChat Index provided by Qingbo Big Data, the top 100 HWPAs were examined to evaluate their HONcode compliance. The first four articles published by each HWPA on the survey dates were selected as samples to evaluate their suitability. All materials were assessed by three raters. The materials were assessed using the HONcode checklist and the Suitability Assessment of Materials (SAM) score sheet. Data analysis was performed with SPSS version 17.0 (SPSS Inc, Chicago, IL, USA) and Excel version 2013 (Microsoft Inc, Washington DC, USA).ResultsA total of 93 HWPAs and 210 of their released articles were included in this study. For six of the eight principles, the 93 HWPAs nearly consistently did not meet the requirements of the HONcode. The HWPAs certified by Tencent Corporation (66/93, 71%) were generally slightly superior to those without such certification (27/93, 29%) in terms of compliance with HONcode principles. The mean SAM score for the 210 articles was 67.72 (SD 10.930), which indicated "adequate" suitability. There was no significant difference between the SAM scores of the articles published by certified and uncertified HWPAs (P=.07), except in the literacy requirements dimension (tdf=97=-2.418, P=.02).ConclusionsThe HWPAs had low HONcode conformity. Although the suitability of health information released by HWPAs was at a moderate level, there were still problems identified, such as difficulty in tracing information sources, excessive implicit advertisements, and irregular usage of charts. In addition, the low approval requirements of HWPAs were not conducive to improvement of their service quality.

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Dataset Information

On InChI and evaluating the quality of cross-reference links.

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On InChI and evaluating the quality of cross-reference links.

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