Dataset on assessment of thermodynamic feasibility of a variety of ketone to alcohol transformations suited for biocatalysis

Thermodynamics governs the feasibility of reactions, while chemical kinetics provide information on how rapid a reaction proceeds in the forward direction. Setting up new metabolic pathways or reactions is the core capability of metabolic engineering and biocatalysis research. One of the important tools that provide information on the feasibility of reactions is thermodynamic analysis through calculating the Gibbs free energy of reaction. In particular, only thermodynamically feasible reactions would be considered further. However, reactions that are thermodynamically feasible may still encounter a large activation energy trap which requires high temperature or a catalyst to facilitate forward reaction. This dataset provides the thermodynamic feasibility analysis for the transformation of ketones to alcohols for a variety of ketones that may be of use in the biocatalytic industry. Data are presented in the form of an Excel spreadsheet, and should be a good reference for researchers in biocatalysis.

热力学支配反应的可行性，化学动力学则阐明反应正向进行的速率。构建全新的代谢途径或反应体系，是代谢工程与生物催化研究的核心能力所在。用于评估反应可行性的重要工具之一，便是通过计算反应吉布斯自由能(Gibbs free energy)开展的热力学分析方法。尤为关键的是，后续研究仅会聚焦于热力学上可行的反应。然而，即便热力学上可行的反应，仍可能面临显著的活化能(activation energy)壁垒，需要借助高温或催化剂才能驱动其正向进行。本数据集针对生物催化产业中具备应用潜力的多种酮类，提供了酮类(ketones)向醇类转化的热力学可行性分析结果。数据集以Excel电子表格形式呈现，可作为生物催化领域研究者的优质参考资料。