Co-crystal data

This dataset presents the preparation, solid-state characterization, and solubility enhancement of pharmaceutical cocrystals of Salmeterol Xinafoate (a BCS Class II drug) with L-Tartaric Acid prepared by the solvent-free dry grinding method at three molar ratios (1:1, 1:2, and 2:1), along with a 1:1 physical mixture as control. It includes a fully validated reverse-phase HPLC method for quantification of Salmeterol Xinafoate, Differential Scanning Calorimetry (DSC) thermograms showing new crystalline phases, Fourier Transform Infrared (FTIR) spectra demonstrating hydrogen bonding interactions, Powder X-Ray Diffraction (PXRD) patterns confirming new crystal lattice formation, and saturation solubility data showing a maximum enhancement of 70.15% for the 1:2 cocrystal. Additionally, computational modeling data generated using Schrödinger Materials Science Suite (crystal structure visualization, disordered system model, and crystal morphology prediction) are provided. All experiments were performed in triplicate and raw data files (HPLC chromatograms, DSC thermograms, FTIR spectra, PXRD patterns, and computational outputs) are included to support reproducibility. This dataset will be useful for researchers working on pharmaceutical cocrystals, solubility enhancement of poorly water-soluble drugs, and solid-state characterization techniques.本数据集收录了以无溶剂干法研磨法制备的沙美特罗昔萘酸盐（Salmeterol Xinafoate，一种生物药剂分类系统（Biopharmaceutics Classification System, BCS）II类药物）与L-酒石酸（L-Tartaric Acid）的三种摩尔比（1:1、1:2及2:1）药物共晶的制备工艺、固态表征及溶解度提升研究，并设置1:1物理混合物作为对照。数据集包含经完整验证的沙美特罗昔萘酸盐反相高效液相色谱（reverse-phase HPLC）定量方法、可观测到新结晶相的差示扫描量热法（Differential Scanning Calorimetry, DSC）热谱图、可证实氢键相互作用的傅里叶变换红外光谱（Fourier Transform Infrared, FTIR）、可确认新型晶格形成的粉末X射线衍射（Powder X-Ray Diffraction, PXRD）图谱，以及显示1:2共晶的饱和溶解度最大提升率达70.15%的饱和溶解度数据。此外，本数据集还提供了采用薛定谔材料科学套件（Schrödinger Materials Science Suite）生成的计算建模数据，涵盖晶体结构可视化、无序体系模型及晶体形貌预测。所有实验均重复三次开展，并附带原始数据文件（包括HPLC色谱图、DSC热谱图、FTIR光谱、PXRD图谱及计算输出结果）以保障研究可重复性。本数据集可服务于从事药物共晶、难溶性药物溶解度提升及固态表征技术研究的科研人员。