Modelling the enantiorecognition of structurally diverse pharmaceuticals on O-substituted polysaccharide-based stationary phases
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https://zenodo.org/record/14289038
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资源简介：
- 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 the Chiralcel OD-RH (OD-RH) and Lux amylose-2 (LA-2) 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 the OD-RH and LA-2 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" includes chiral descriptors (calculated for molecules in their pH 9 state) used to model alfa(RS) and log alfa(RS) for the OD-RH and LA-2 CSP. Each model provides both experimental and predicted responses for the analyzed molecules. The Excel file is structured as follows:
OD-RH CSP:
Descriptors and results when 4 unseparated molecules were included.
Descriptors and results when 6 unseparated molecules were included.
Descriptors and results when 8 unseparated molecules were included.
LA-2 CSP:
Descriptors and results when 4 unseparated molecules were included.
Descriptors and results when 6 unseparated molecules were included.
- Models combining achiral and chiral descriptors:
"Combi models basic mobile phase" includes the achiral and chiral descriptors (from molecules in their pH 9 state) used to model the retention time (tR) and the logarithm of the retention factor (log k) for the OD-RH and LA-2 CSP. Each model provides both experimental and predicted responses for the analyzed molecules.
"Combi models acidic mobile phase" includes the achiral and chiral descriptors (from molecules in their pH 2 state) used to model the retention time (tR) and the logarithm of the retention factor (log k) for the OD-RH and LA-2 CSP. Each model provides both experimental and predicted responses for the analyzed molecules.
创建时间：
2024-12-09
