Sample simulation files underlying the publication: "Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"

Sample simulation files for "Prediction of Thermochemical Properties of 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 training data set for the thermochemical properties of all isomers ranging from C1to C10 obtained from Scott's tables are listed in Thermochem_properties_C1-C10_isomers_Scotts_tables.xlsx. The Python script for the linear regression model is provided in Python_script_linear_regression.py. Thermochem_properties_C1-C14_linear_regression.xlsx contains the predicted thermo-chemical properties of all isomers till C14 molecules with temperatures ranging from (0−1000) K. The coefficients of the occurrences of the second order groups obtained using linear regression and the corresponding temperature dependent quadratic polynomial fits are also listed in this file. The reaction equilibrium distribution data of hydroisomerization of C10 and C14 molecules in the gas phase and MTW-type zeolite at 500 K are tabulated in in this excel file.

本文件夹包含题为《使用线性回归预测长链烷烃热化学性质——在加氢异构化中的应用》的配套仿真样例文件。如需获取更多信息，请阅读README文件；详细内容可参阅主稿件。
从Scott标准表中提取的C1至C10所有异构体的热化学性质训练数据集，已整理至Thermochem_properties_C1-C10_isomers_Scotts_tables.xlsx文件中。
线性回归模型的Python实现脚本已提供于Python_script_linear_regression.py文件中。
Thermochem_properties_C1-C14_linear_regression.xlsx文件包含了截至C14的所有异构体在0~1000K温度区间内的预测热化学性质，同时收录了经线性回归得到的二阶基团项系数，以及与之对应的温度依赖型二次多项式拟合参数。
C10与C14分子在气相及MTW型分子筛中、500K条件下的加氢异构化反应平衡分布数据，已整理至该Excel文件中。