Predicting enantioseparations on polysaccharide-based stationary phases using achiral and chiral molecular descriptors

- Achiral models: "Achiral models basic mobile phase" includes the achiral descriptors (calculated for molecules in their pH 9 state) used to model the mean retention time (mean tR) and the logarithm of the mean retention factor (log(mean k)) for six chiral stationary phases (CSP). Each model provides both experimental and predicted responses for the analyzed molecules. "Achiral models acidic mobile phase" includes the achiral descriptors (calculated for molecules in their pH 2 state) used to model mean tR and log(mean k) for six CSP. Each model provides both experimental and predicted responses for the analyzed molecules. - Chiral models: The "Chiral descriptors" file contains the calulated chiral descriptors for all analyzed molecules. "Chiral models basic mobile phase with and without pretreatment" includes both experimental and predicted responses (alfaRS) for the molecules analyzed on the OD-RH and LC-4 CSP using the basic mobile phase. "Chiral models acidic mobile phase with and without pretreatment" includes both experimental and predicted responses (alfaRS) for the molecules analyzed on the OD-RH, LA-2 and LA-1 CSP using the acidic mobile phase. "Chiral models basic mobile phase final" includes both experimental and predicted responses (alfaRS) for the molecules analyzed on six CSP using the basic mobile phase. "Chiral models acidic mobile phase final" includes both experimental and predicted responses (alfaRS) for the molecules analyzed on six CSP using the acidic mobile phase.- 非手性模型： "碱性流动相非手性模型（Achiral models basic mobile phase）"包含针对pH 9状态下分子计算得到的非手性描述符，用于构建六种手性固定相（chiral stationary phase, CSP）的平均保留时间（mean tR）与平均保留因子对数（log(mean k)）预测模型。每个模型均提供分析物分子的实验响应值与预测响应值。 "酸性流动相非手性模型（Achiral models acidic mobile phase）"包含针对pH 2状态下分子计算得到的非手性描述符，用于构建六种手性固定相的平均保留时间与平均保留因子对数预测模型。每个模型均提供分析物分子的实验响应值与预测响应值。 - 手性模型： "手性描述符（Chiral descriptors）"文件包含所有分析物分子的计算得到的手性描述符。 "带/不带预处理的碱性流动相手性模型（Chiral models basic mobile phase with and without pretreatment）"包含采用碱性流动相，在OD-RH与LC-4手性固定相上分析的分子的实验响应值与预测响应值（α_RS, alfaRS）。 "带/不带预处理的酸性流动相手性模型（Chiral models acidic mobile phase with and without pretreatment）"包含采用酸性流动相，在OD-RH、LA-2与LA-1手性固定相上分析的分子的实验响应值与预测响应值（α_RS, alfaRS）。 "最终碱性流动相手性模型（Chiral models basic mobile phase final）"包含采用碱性流动相，在六种手性固定相上分析的分子的实验响应值与预测响应值（α_RS, alfaRS）。 "最终酸性流动相手性模型（Chiral models acidic mobile phase final）"包含采用酸性流动相，在六种手性固定相上分析的分子的实验响应值与预测响应值（α_RS, alfaRS）。