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通过国际纯粹与应用化学联合会(IUPAC)国际化学标识符(InChI)开放教育资源(OER)提供的相关教育和培训材料。

IUPAC International Chemical Identifier (InChI)-related education and training materials through InChI Open Education Resource (OER).

作者信息

Cornell Andrew P, Kim Sunghwan, Cuadros Jordi, Bucholtz Ehren C, Pence Harry E, Potenzone Rudy, Belford Robert E

机构信息

Department of Chemistry, University of Arkansas at Little Rock, Little Rock, AR 72204, USA.

National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894, USA.

出版信息

Chem Teach Int. 2024 Jan 3;6(1):77-91. doi: 10.1515/cti-2023-0009. eCollection 2024 Mar.

DOI:10.1515/cti-2023-0009
PMID:38601265
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11003456/
Abstract

The IUPAC International Chemical Identifier (InChI) is a structure-based chemical identifier that encodes various aspects of a chemical structure into a hierarchically layered line notation. Because InChI is non-proprietary, open-source, and freely available to everyone, it is adopted in popular chemical information resources and software programs. This paper describes the InChI Open Education Resource (OER) (https://www.inchi-trust.org/oer/), designed to provide educators and other interested parties with resources, training material, and information related to InChI. Currently, the OER contains over 100 materials collected from various sources and provides users with search, filtering, and sorting functionalities to locate specific records. New relevant materials can be suggested by anyone, allowing the scientific community to share and find InChI-related resources. This paper will show how to use the InChI OER tag taxonomy to filter content and demonstrate two resources within the InChI OER; the ChemNames2LCSS Google Sheet and the InChILayersExplorer, an Excel spreadsheet that breaks an InChI into its layers. While the InChI OER is of value to a broader chemistry community, this paper seeks to reach out to chemical educators and provide them with an understanding of InChI and its role in the practice of science.

摘要

国际纯粹与应用化学联合会(IUPAC)国际化学标识符(InChI)是一种基于结构的化学标识符,它将化学结构的各个方面编码为分层的线性表示法。由于InChI是非专有的、开源的且人人均可免费获取,因此它被广泛应用于化学信息资源和软件程序中。本文介绍了InChI开放教育资源(OER)(https://www.inchi-trust.org/oer/),其旨在为教育工作者和其他相关方提供与InChI相关的资源、培训材料和信息。目前,该OER包含从各种来源收集的100多种材料,并为用户提供搜索、筛选和排序功能以查找特定记录。任何人都可以推荐新的相关材料,从而使科学界能够共享和查找与InChI相关的资源。本文将展示如何使用InChI OER标签分类法来筛选内容,并演示InChI OER中的两个资源;ChemNames2LCSS谷歌电子表格和InChILayersExplorer,一个将InChI分解为其各层的Excel电子表格。虽然InChI OER对更广泛的化学界有价值,但本文旨在与化学教育工作者取得联系,并让他们了解InChI及其在科学实践中的作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/e831942a6f64/j_cti-2023-0009_fig_012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/85ef6e38a2f9/j_cti-2023-0009_fig_001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/0cd941f1c951/j_cti-2023-0009_fig_002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/03e7314c367b/j_cti-2023-0009_fig_003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/f8c8b6da490a/j_cti-2023-0009_fig_004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/cbacec36ff7d/j_cti-2023-0009_fig_005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/176d7f72365b/j_cti-2023-0009_fig_006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/0114cc089e9f/j_cti-2023-0009_fig_007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/aabe6ebdfa0f/j_cti-2023-0009_fig_008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/0c81b527b46d/j_cti-2023-0009_fig_009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/f790635d0a41/j_cti-2023-0009_fig_010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/b1943f3957b6/j_cti-2023-0009_fig_011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/e831942a6f64/j_cti-2023-0009_fig_012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/85ef6e38a2f9/j_cti-2023-0009_fig_001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/0cd941f1c951/j_cti-2023-0009_fig_002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/03e7314c367b/j_cti-2023-0009_fig_003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/f8c8b6da490a/j_cti-2023-0009_fig_004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/cbacec36ff7d/j_cti-2023-0009_fig_005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/176d7f72365b/j_cti-2023-0009_fig_006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/0114cc089e9f/j_cti-2023-0009_fig_007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/aabe6ebdfa0f/j_cti-2023-0009_fig_008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/0c81b527b46d/j_cti-2023-0009_fig_009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/f790635d0a41/j_cti-2023-0009_fig_010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/b1943f3957b6/j_cti-2023-0009_fig_011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7b4/11003456/e831942a6f64/j_cti-2023-0009_fig_012.jpg

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