Sample simulation files underlying the publication: "Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"

Sample simulation files for "Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization". Please read the README file for more information, and refer to the main manuscript for more details.<br>The file Entropy_alkanes.xlsx contains the computed entropy values derived from the enthalpies and Gibbs free energies predicted by our linear regression model for isomers ranging from C1 to C14. This file also contains the comparison between the absolute entropies computed using our model and those predicted using group contribution methods by Benson et al. and Constantinou and Gani.

本数据集为《使用线性回归（linear regression）计算长链烷烃熵：在加氢异构化（hydroisomerization）中的应用》一文的配套模拟样本文件。如需获取更多细节，请查阅README文件；如需了解完整研究背景，请参阅论文主稿件。文件Entropy_alkanes.xlsx中存储了由我们的线性回归模型预测得到的C1至C14烷烃异构体的焓（enthalpy）与吉布斯自由能（Gibbs free energy）所衍生的计算熵值。该文件同时收录了本模型计算得到的绝对熵值，与本森（Benson）等人、康斯坦蒂乌（Constantinou）与加尼（Gani）所提出的基团贡献法（group contribution methods）预测的绝对熵值的对比结果。