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Figure 2
Workflow when using the structureMining app at PDFitc. PDF data are uploaded to the structureMining app. From the output of the app, a structural model is built and refined against the experimental data. If the model does not seem to describe the data sufficiently, the fit residual may be extracted and uploaded to the structureMining app, as if it were a PDF itself, i.e. with the same metadata as the original PDF. From the output of the structureMining app, a two-phase model is built and refined against the experimental data.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 57| Part 4| August 2024| Pages 1171-1183
https://doi.org/10.1107/S1600576724005624
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