Chemical data intelligence for sustainable chemistry,Chemical Society Reviews

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Chemical data intelligence for sustainable chemistry
Chemical Society Reviews ( IF 40.4 ) Pub Date : 2021-09-14 , DOI: 10.1039/d1cs00477h
Jana M Weber _{1,

2} , Zhen Guo _{2,

3} , Chonghuan Zhang ₁ , Artur M Schweidtmann ₄ , Alexei A Lapkin _{1,

2,

3}

Affiliation

This study highlights new opportunities for optimal reaction route selection from large chemical databases brought about by the rapid digitalisation of chemical data. The chemical industry requires a transformation towards more sustainable practices, eliminating its dependencies on fossil fuels and limiting its impact on the environment. However, identifying more sustainable process alternatives is, at present, a cumbersome, manual, iterative process, based on chemical intuition and modelling. We give a perspective on methods for automated discovery and assessment of competitive sustainable reaction routes based on renewable or waste feedstocks. Three key areas of transition are outlined and reviewed based on their state-of-the-art as well as bottlenecks: (i) data, (ii) evaluation metrics, and (iii) decision-making. We elucidate their synergies and interfaces since only together these areas can bring about the most benefit. The field of chemical data intelligence offers the opportunity to identify the inherently more sustainable reaction pathways and to identify opportunities for a circular chemical economy. Our review shows that at present the field of data brings about most bottlenecks, such as data completion and data linkage, but also offers the principal opportunity for advancement.

中文翻译：

可持续化学的化学数据智能

这项研究强调了化学数据快速数字化带来的从大型化学数据库中选择最佳反应路线的新机会。化学工业需要向更可持续的实践转变，消除其对化石燃料的依赖并限制其对环境的影响。然而，目前，基于化学直觉和建模，确定更可持续的工艺替代方案是一个繁琐的、手动的、迭代的过程。我们对基于可再生或废物原料的具有竞争力的可持续反应路线的自动发现和评估方法提出了看法。根据其最新技术和瓶颈概述和审查了三个关键的过渡领域：(i) 数据，(ii) 评估指标，以及 (iii) 决策。我们阐明了它们的协同作用和接口，因为只有将这些领域结合起来才能带来最大的收益。化学数据智能领域提供了识别本质上更可持续的反应途径和识别循环化学经济机会的机会。我们的回顾表明，目前数据领域带来了大部分瓶颈，例如数据完成和数据链接，但也提供了主要的进步机会。

更新日期：2021-09-15

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