When it is in online mode, Autochem performs fully automatic structure determination and refinement during data collection. It automatically processes every 25 frames, reduces data, updates the *.hkl, *.ins and *.cif_od files and determines and refines the structure. Users can confirm the results of structure determination even during data collection. AutoChem is an automatic structure analysis program in a narrow sense, but in a broad sense, it moves seamlessly from diffraction image collection to structure determination and it can give feedback and show results in real time during data collection. AutoChem automatically selects multiple optimal programs (direct methods (SHELXT, SIR), the Patterson method and the Charge-flipping method) to maximize the success of structure determination. Users are also able to solve and refine structures interactively using Olex2, as well as make custom reports.
Data processing runs simultaneously with diffraction image collection
The following data processing steps run automatically after every 25 frames:
- Data reduction
- Update *.hkl, *.ins and *.cif_od files
- Structure determination and refinement
- The optimal program is chosen automatically to maximize the probability of solving the structure, from among direct methods (SHELXT, SIR), Patterson methods and Charge-flipping methods.
- Users can manipulate and fine-tune the structure interactively using Olex2
- Reports can be easily generated