Endeavour  晶體粉折射測量軟體

  

奮進是用於晶體結構的解決方案強大的軟件，無論是從粉末以及單晶衍射數據。基於十餘年的經驗，該軟件能夠解決許多中小型的結構或多或少對自己的。創新的概念結合精心製作的用戶界面使晶體結構幾乎例行過程，尤其是對於無機同時也為許多有機化合物的解決方案。 即使是沒有經驗的用戶可以準備和幾個步驟進行結構計算解決方案：只需按照綜合“嚮導“來輸入所需的數據（晶胞參數，化學組成，衍射數據），並讓奮進做休息。使用的“直接空間”的方法，該系統的勢能的和計算的和觀察到的衍射數據之間的差異，即組合的全局優化一個特殊變體進行的結構解決方案。由於潛在的能量的附加 ​​使用，該方法是非常低質量的衍射數據敏感性不如如直接方法。

Endeavour is a powerful software for crystal structure solution, both from powder as well as single crystal diffraction data. Based on more than ten years of experience, the software is capable of solving many small to medium sized structures more or less on its own. The innovative concept combined with the elaborate user interface makes solution of crystal structures an almost routine process, especially for inorganic but also for many organic compounds.
Even unexperienced users can prepare and perform the structure solution calculation in a few steps: Simply follow the integrated "wizard" to enter the required data (unit cell parameters, chemical composition, diffraction data), and let Endeavour do the rest. The structure solution is performed using a special variant of the "direct-space" approach, namely a combined global optimization of the difference between calculated and observed diffraction data and of the potential energy of the system. Due to the additional usage of the potential energy, the method is much less sensitive to low-quality diffraction data than e.g. direct methods.

Scientific background
Details about the scientific background of Endeavour have been published in Journal of Applied Crystallography: H. Putz, J.C. Schoen, M. Jansen, Combined Method for "Ab Initio" Structure Solution from Powder Diffraction Data, J. Appl. Cryst. (1999), 32, 864-870.