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processing:complex-multi-phase

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In the works: indexing a complex dataset with many phases

When you have sample with multiple phases, your list of extracted experimental g-gvectors (the bottom section of your GVE file, see example at the link) includes vectors that could originate from all phases in your sample.

Here is how we proceed:

  • First work on our list of g-vectors to identify our phases and peaks,
  • Generate custom GVE files for each phase we will work on,
  • Run series of indexings, one phase after another, and multiple times.

Identify phases and peaks

One of the most critical tasks of this work is to know what you are looking for. In our case, we typically have

  • 2 or more sample phases, often with complex structures and many peaks,
  • a pressure medium, often a simple cubic phase, with one peak.

To do so, it is much better to work on an histogram of the extracted g-vectors.

processing/complex-multi-phase.1702195450.txt.gz · Last modified: 2023/12/10 08:04 by smerkel