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oai:figshare.com:article/33884101 2026-09-17T10:27:01Z portal_1197 item_type_3 month_year_09_2026

Data for Polymorph identification for flexible molecules: linear regression analysis of experimental and calculated solution- and solid-state NMR data Mohammad Rahman (2386750) Hugh R. W. Dannatt (9530609) Charles D. Blundell (1773550) Leslie P. Hughes (1357650) Helen Blade (1600069) Jake Carson (549196) Ben P. Tatman (11816330) Steven T. Johnston (18086899) Steven P. Brown (1296819) Nuclear magnetic resonance Density functionals Polymorphism (Crystallography) Regression analysis Migrated from ePrints This document presents the raw data file from the solid-state NMR CASTEP calculations recorded by Mohammed Rahman and torsion data recorded by Hugh R.W. Dannatt and Charles D. Blundell.<br><br>Dataset to support a forthcoming paper in the Journal of Physical Chemistry A. 2024-02-22T00:00:00Z Dataset Dataset 10.82444/warw.33884101.v1 https://figshare.com/articles/dataset/Data_for_Polymorph_identification_for_flexible_molecules_linear_regression_analysis_of_experimental_and_calculated_solution-_and_solid-state_NMR_data/33884101 CC BY 4.0