The structure of organic compounds, including their absolute configuration, is extremely critical to the activity of medicines, aroma chemicals, and agrochemicals. Nearly all of these structures have been determined by single-crystal X-ray diffraction (SC-XRD) analysis. However, it is widely believed that SC-XRD analysis is not versatile since it requires considerable crystal growth and expertise. Recently, crystal growth is becoming less critical by utilizing the microcrystal electron diffraction method (MicroED). However, there is still a gap between the two methods because MicroED has limitations with respect to crystal size and quality of the results. Moreover, modern instruments for SC-XRD analysis have evolved to analyze smaller crystals and are able to deliver a structure easier. Here, we propose a new approach to fill the above gap with the tool named "What is this? (WIT)". WIT is a fully automated process from evaluating the crystal to providing the 'structure'. This method assumes the situation where a researcher happens to obtain a shiny grain during a course of chemical synthesis and wants to know the structure of the molecule making up the grain. Therefore, WIT assumes no chemical information and collects a mere 60% of the full dataset to enable faster characterization of the molecule with enough quality to fulfill the requirement. To assess the utility of WIT, we compared the results obtained by MicroED on a crystal of the same compound and similar in size. In summarizing the results, we propose a possible functional classification of the analyzed structures. We have developed a new tool, “What is this?” (WIT) for the fully automated structure determination of small molecules concurrent with single crystal data collection and processing. WIT assumes the case where a researcher happens to obtain a shiny grain of unknown composition during a chemical synthesis and opts to try to determine the three-dimensional structure of the molecule making up the grain.

中文翻译：

---

“这是什么？” 用于快速自动解决小分子结构的结构分析工具

有机化合物的结构，包括它们的绝对构型，对药物、芳香化学品和农用化学品的活性至关重要。几乎所有这些结构都已通过单晶 X 射线衍射 (SC-XRD) 分析确定。然而，人们普遍认为 SC-XRD 分析不是通用的，因为它需要大量的晶体生长和专业知识。最近，通过使用微晶电子衍射方法 (MicroED)，晶体生长变得不那么重要了。然而，这两种方法之间仍然存在差距，因为 MicroED 在晶体尺寸和结果质量方面存在局限性。此外，用于 SC-XRD 分析的现代仪器已经发展到可以分析更小的晶体，并且能够更容易地提供结构。这里，我们提出了一种新方法，用名为“这是什么？（WIT）”的工具来填补上述空白。WIT 是一个从评估晶体到提供“结构”的全自动过程。这种方法假设研究人员在化学合成过程中碰巧获得了闪亮的颗粒，并想知道组成颗粒的分子的结构。因此，WIT 不假设任何化学信息，仅收集完整数据集的 60%，以便能够以足够的质量更快地表征分子以满足要求。为了评估 WIT 的效用，我们比较了 MicroED 在相同化合物和相似尺寸的晶体上获得的结果。在总结结果时，我们提出了分析结构的可能功能分类。我们开发了一个新工具，“这是什么？” (WIT) 用于与单晶数据收集和处理同时进行的小分子的全自动结构测定。WIT 假设研究人员在化学合成过程中碰巧获得了成分未知的闪亮颗粒，并选择尝试确定构成颗粒的分子的三维结构。