哥伦比亚大学、斯坦福大学的研究人员提出了一种基于扩散模型的生成式人工智能结构解析方法 PXRDnet。即便仅以化学式和信息稀缺的有限尺寸展宽粉末衍射图为条件，该模型也能成功解析 200 种不同对称性和复杂性的模拟纳米晶体，涵盖来自所有七个晶体系统的 ...

针对粉末X射线衍射（PXRD）晶体结构解析中数据集私有化、结构单一的技术瓶颈，Sergio Rincon等研究者开发了公开且结构多样的SIMPOD数据库。该数据集包含467,861个COD晶体结构及其模拟PXRD图谱与径向图像，通过计算机视觉模型实现了空间群预测准确率45.32%（Top 5达82. ...

本研究通过原位粉末X射线衍射计算机断层扫描(PXRD-CT)技术，结合参数化Rietveld精修，首次实现了对ZSM-5基催化剂挤出物在甲醇制烃(MTH)反应中失活后再生过程的时空监测。研究发现焦炭氧化呈现由内向外的径向梯度特征，揭示了焦炭物种的化学转化先于完全氧化的 ...

晶体结构的精确解析是材料科学、化学、物理学和地质学等诸多科学领域的基石，推动着从药物设计到新型电子器件开发的跨越发展。粉末X射线衍射（PXRD）是解析晶体结构的重要实验手段，但其衍射峰重叠、轻原子定位难、近邻元素区分度低等问题，一直制约 ...

This article covers the different ways in which new lab-based PXRD systems can help scientists in the pharmaceutical industry synthesize novel, stable compounds of a high quality and commercialize ...

In pharmaceuticals, PXRD is most commonly used to detect traces of polymers. Better detectors and optical technologies are being developed primarily to push the limits of detection (LOD) still lower.

What will you learn on this course? This module is a perfect introduction for absolute beginners to Powder X-ray Diffraction (PXRD). The course will cover the what, why, where, when and how of Powder ...

Dr. Thomas Hartmann and Dr. Sascha Correll, of STOE, are experts in the field of x-ray crystallography. AZoNano spoke to both of them about STOE's new piece of equipment; the INSITU HT2, how it can be ...

This white paper explores a number of ways that today’s modern, laboratory-based PXRD instrumentation and advanced software can greatly assist pharmaceutical scientists in their quest to develop high ...