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粉末衍射数据的匹配算法，可用于新晶型发现
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作者提出了粉末衍射图谱数据的新匹配算法，而且可以推广到拉曼、红外等。 Igor Ivanisevic, David E. Bugay, and Simon Bates On Pattern Matching of X-Ray Powder Diffraction Data J. Phys. Chem. B 2005, 109(16):7781-7787 We introduce a novel pattern matching algorithm optimized for X-ray powder diffraction (XRPD) data and useful for data from other types of analytical techniques (e.g., Raman, IR). The algorithm is based on hierarchical clustering with a similarity metric that compares peak positions using the full peak profile. It includes heuristics developed from years of experience manually matching XRPD data, and preprocessing algorithms that reduce the effects of common problems associated with XRPD (e.g., preferred orientation and poor particle statistics). This algorithm can find immediate application in automated polymorph screening and salt selection, common tasks in the development of pharmaceuticals. [ Last edited by yalefield on 2009-5-25 at 18:33 ] |
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