Predicting particle quality attributes of organic crystalline materials using Particle Informatics

Dataset related to the publication: "Predicting particle quality attributes of organic crystalline materials using Particle Informatics" published in Powder Technology (Volume 443, 1 July 2024, 119927Volume 443, 1 July 2024, 119927). In this work, a novel quercetin solvate of dimethylformamide (QDMF) was studied. The crystal structure was solved using single crystal X-ray diffraction and analysed using synthon analysis and other particle informatics tools (e.g., solvate analyser). The thermal behaviour and thermodynamic stability of QDMF were studied experimentally using Raman spectroscopy, ATR-FTIR spectroscopy, differential scanning calorimetry, and thermogravimetric analysis. A clear relationship between the two-step desolvation behaviour of QDMF and the type, strength, and directionality of the main bulk synthons characterizing the QDMF structure was observed. Additionally, the attachment energy model was used to predict the QDMF morphology, together with facet-specific topology and chemical nature of each of the dominant {001}, {110}, and {200} facets. The {200} facet was found to be significantly rougher than the other two; whereas, the {110} was characterized by a higher percentage of exposed DMF molecules compared to the other two facets. Specific scanning electron microscopy and contact angle measurements were used to experimentally detect differences among the three facets and validate the modelling results.本数据集关联发表于《粉末技术（Powder Technology）》（2024年7月1日，第443卷，论文编号119927）的研究论文《使用粒子信息学（Particle Informatics）预测有机晶体材料的粒子质量属性》。该研究针对一种新型二甲基甲酰胺槲皮素溶剂化物（QDMF）展开探究。研究人员通过单晶X射线衍射解析其晶体结构，并采用合成子分析（synthon analysis）及其他粒子信息学工具（如溶剂化物分析仪）开展结构分析。通过拉曼光谱（Raman spectroscopy）、衰减全反射傅里叶变换红外（ATR-FTIR）光谱、差示扫描量热法（differential scanning calorimetry）以及热重分析（thermogravimetric analysis），对QDMF的热行为与热力学稳定性进行了实验表征。研究发现，QDMF的两步脱溶剂行为，与表征其晶体结构的主要体相合成子的类型、强度及方向性之间存在显著关联。此外，本研究采用附着能模型（attachment energy model）预测QDMF的晶体形貌，并分析了各主要晶面{001}、{110}及{200}的晶面特异性拓扑结构与化学性质。结果表明，{200}晶面相较于另外两个晶面粗糙度显著更高；而{110}晶面暴露的DMF分子占比高于其余两个晶面。研究还通过专项扫描电子显微镜（scanning electron microscopy）观测与接触角测量（contact angle measurements），实验验证了三个晶面间的差异，并对模型预测结果进行了校验。