| 查看: 312 | 回复: 2 | ||
| 当前主题已经存档。 | ||
[资源]
粉末衍射数据的匹配算法，可用于新晶型发现
|
||
|
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 ] |
回复此楼» 猜你喜欢
台州学院有序多孔材料团队最后冲刺，同学们别错过哦，请速联系！
已经有0人回复
-
江西科技师范大学物理化学课题组接收调剂生，名额还有，速来
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有172人回复
-
求碳酸钠和碳酸氢钠的晶胞结构图或晶体结构图
已经有0人回复
-
求碳酸钠和碳酸氢钠的晶胞结构图或晶体结构图
已经有0人回复
-
江西科技师范大学物理化学课题组接收调剂生，12点开启，速来
已经有0人回复
-
【2026 考研调剂】哈尔滨工程大学 招收学硕调剂生（英语一、数学一）
已经有0人回复
-
四川轻化工大学化学与环境工程学院 付昱教授课题组招收调剂硕士研究生
已经有11人回复
 本帖仅楼主可见 |
2楼2009-06-16 01:10:37
3楼2009-06-16 15:18:15