PDFgetX3, PDFgetN3 and PDFgetS3¶

PDFgetX3, PDFgetN3 and PDFgetS3 are command-line utilities that for automated batch processing. PDFgetX3, PDFgetN3 and PDFgetS3 are easy to use, fast and convenient for automated batch processing. The interactive mode provides complete access to all parameters and intermediate results, as well as live-plotting feature that helps to tune conversion parameters and visualize their effect on the results. PDFgetX3, PDFgetN3 and PDFgetS3 are distributed together with Python library diffpy.pdfgetx, which provides the underlying PDF-processing functions and can be utilized in custom PDF-conversion scripts.

The software is free for open academic research, but requires paid license for commercial use.

PDFgetX3 is incorporated in the powerful end-to-end x-ray PDF analysis package xPDFsuite. xPDFsuite is designed for flexible, high throughput PDF analyses and contains many features for interrogating, comparing and modeling data as well as simply doing data reduction.

Download¶

The PDFgetX3, PDFgetN3 and PDFgetS3 software can be obtained for free from Columbia Technology Ventures, provided it will be used for open academic research (please cite the relevant paper below). If you plan to use the software in any other way, please contact Beth Kauderer at Columbia Technology Ventures.

Use the following steps to obtain the academic license and download the software:

Open new browser window at the licensing page https://columbia.resoluteinnovation.com/technologies/M11-120.
Select “Express Licensing” from the navigation bar and then “Sign In To Continue”.
Sign-In redirects to the top page. Search for pdfgetx3 or m11-120 to return to the licensing page again.
Select “Express Licensing” again and choose “PDFgetX3 and PDFgetN3, Free Academic”.
Submit the license request and wait for license confirmation email.
The software will be under Top –> More –> “Manage Downloads” or just visit https://columbia.resoluteinnovation.com/downloads.

Sorry for the complicated process. We hope you enjoy the software!

Documentation¶

Version 2.2.1 - latest¶

Version 2.2.0¶

Version 2.1.2¶

Version 2.1.1¶

Version 2.1.0¶

Version 2.0.0¶

Version 1.2¶

References¶

If you use this software for a scientific research that leads to publication, we ask that you acknowledge the use of the software by citing the following paper in your publication:

P. Juhás and T. Davis, C. L. Farrow, S. J. L. Billinge, PDFgetX3: A rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions, J. Appl. Crystallogr. 46, 560-566 (2013)

For publications that use this software to process neutron diffraction data we ask you to also cite:

P. Juhás, J. N. Louwen, L. van Eijck, E. T. C. Vogt, S. J. L. Billinge, PDFgetN3: atomic pair distribution functions from neutron powder diffraction data using ad hoc corrections, J. Appl. Crystallogr., 51, 1492–1497 (2018)