Different methods of chemical exergy estimation for several organic compounds have been proposed in literature, mainly for those related to the petrochemical and energy industry. However, there is a lack of specific models for the estimation of different biomolecules chemical exergy. The present work aimed to evaluate the performance of two specific chemical exergy estimation methodologies for 42 compounds of biotechnological interest. The methodologies employed were the group contribution method (GC) and semi-empirical correlation. In addition, a methodology for the specific chemical exergy calculation of protein based on empirical information on the amino acid content was proposed. According to the results obtained by the methodologies studied, it was observed that the predicted chemical exergy values of the biomolecules considered were similar to the literature data, presenting an adjustment of R2 > 0.98. The property estimation GC-based method provided better statistical performance, with average absolute error and average relative error of 0.56 MJ kg−1 and 4.21%, respectively.

中文翻译：

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使用不同的估计方法确定具有生物技术意义的化合物的化学火用

文献中已经提出了几种有机化合物的不同化学火用估算方法，主要用于与石化和能源行业相关的方法。然而，缺乏用于估计不同生物分子化学能的具体模型。目前的工作旨在评估 42 种具有生物技术意义的化合物的两种特定化学火用估计方法的性能。所采用的方法是群体贡献法 (GC) 和半经验相关性。此外，还提出了一种基于氨基酸含量的经验信息来计算蛋白质特定化学能效的方法。根据所研究的方法所获得的结果，据观察，所考虑的生物分子的预测化学火用值与文献数据相似，呈现出 R2 > 0.98 的调整。基于属性估计的 GC 方法提供了更好的统计性能，平均绝对误差和平均相对误差分别为 0.56 MJ kg-1 和 4.21%。