Skip to main content

From the automated structure determination plugin AutoChem

When it is online mode, Autochem processes fully automatic structure determination and refinement during data collection. It automatically processes every 25 frames and it reduces data, updates files *.hkl, *.ins and *.cif_od and determine and refine a structure. Users can confirm the results of structre determination even during data collection. AutoChem is an automatic structure analysis program in a narrow sense, but in a broad sense, it processes 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 with direct methods (SHELXT, SIR), Patterson method and Charge-flipping method to maximize an ability of structure determination. Users are also able to solve and refine structure interactively using Olex2 and make custom reports with easy operations.

Online mode

Autochem Online mode
After 75 frames

 

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
Autochem

 

  • The optimal program is chosen automatically to maximize the probability of solving from 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