Reaction SPL – extension of a public document markup standard to chemical reactions
| العنوان: | Reaction SPL – extension of a public document markup standard to chemical reactions |
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| المؤلفون: | Gunther Schadow, Yulia Borodina, Victorien Delannée, Wolf-Dietrich Ihlenfeldt, Alexander Godfrey, Marc Nicklaus |
| المصدر: | Pure and Applied Chemistry. 94:657-675 |
| بيانات النشر: | Walter de Gruyter GmbH, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | General Chemical Engineering, General Chemistry |
| الوصف: | There are numerous formats and data models for describing reaction-related data. However, each offers only a limited coverage of the multitude of information that can be of interest to a broad user base in the context of chemical reactions. Structured Product Labeling (SPL) is a robust yet fairly light public XML document standard. It uses a highly generic but usefully refinable data schema, which is, like a language, highly expressive. We are therefore presenting an extension of SPL to chemical reactions (“Reaction SPL”). This extension is designed to support chemical manufacturing processes, which include as a minimum the chemical reaction and the procedures and conditions to run it. We provide an overview of the SPL reaction specification structures followed by some examples of documents with reaction data: predicted single-step reactions, a two-step synthesis, an enzymatic reaction, an example how to represent a reaction center, a patent, and a fully annotated reaction with by-products. Special attention is given to a mechanism for atom-atom mapping of reactions as well as to the possibility to integrate Reaction SPL with laboratory automation equipment, in particular automated synthesis devices. |
| تدمد: | 1365-3075 0033-4545 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35d393df7f4e447fced342299120a1ce https://doi.org/10.1515/pac-2021-2011 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....35d393df7f4e447fced342299120a1ce |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 13653075 00334545 |
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