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Orange NMR

價格:免費

更新日期:2016-08-08

檔案大小:17.9 MB

目前版本:2.4

版本需求:需要 iOS 5.1.1 或以上版本。與 iPhone、iPad 及 iPod touch 相容。

支援語言:英語

Orange NMR(圖1)-速報App

App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly).

The number of heavy atoms in structure to predict for free is restricted to 12 atoms. This restriction can be removed by purchasing additional licenses.

- Instantly re-calculate spectrum while changing structure;

Orange NMR(圖2)-速報App

- Predicted spectra stored in iCloud and synchronised among all iOS devices and Mac version (itunes.apple.com/app/orange-nmr/id680184249);

- Email PDF report;

- Zoom in spectrum;

Orange NMR(圖3)-速報App

- Zoom in structure (important for iPhone users);

- Option to display chemical shift values on structure;

- Simple clean interface.

Orange NMR(圖4)-速報App

The prediction algorithm is derived by:

K. A. Blinov, E. D. Smurnyy, T. S. Churanova, M. E. Elyashberg, A. J. Williams, Chemom. Intell. Lab. Syst. 2009, 97, 91

Orange NMR(圖5)-速報App

支援平台:iPhone, iPad