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Robustness of quantitative phase analysis of X-ray diffraction data by the Rietveld method

Curtin University
Matthew Rowles (Aggregated by)
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.25917/5f44ad65411cc&rft.title=Robustness of quantitative phase analysis of X-ray diffraction data by the Rietveld method&rft.identifier=10.25917/5f44ad65411cc&rft.publisher=Curtin University&rft.description=Diffraction data of varying qualities were collected in Apr and Dec 2019 and analysed by different Rietveld models over the period Jan – Aug 2020. The data consists of the diffraction patterns, input files for the diffraction analysis software package TOPAS, batch files for running the input files, an include file with custom macros, and the output of those refinements. A key describing the column names and filename conventions is also given. All files are text format. In order to run the input files, a copy of TOPAS version 6 is required (either the Bruker version or TOPAS Academic). Results of model refinements: 8 files Diffraction data: 234 files Input files: 8 files Batch files: 8 files Include file: 1 file &rft.creator=Matthew Rowles&rft.date=2020&rft_rights=Free for re-use under a Creative Commons Attribution licence&rft_rights=CC BY: Attribution 4.0 http://creativecommons.org/licenses/by/4.0/&rft_subject=X-ray diffraction&rft_subject=Rietveld analysis&rft_subject=quantitative phase analysis&rft_subject=robustness&rft_subject=Condensed Matter Characterisation Technique Development&rft_subject=PHYSICAL SCIENCES&rft_subject=CONDENSED MATTER PHYSICS&rft_subject=Quality Assurance, Chemometrics, Traceability and Metrological Chemistry&rft_subject=CHEMICAL SCIENCES&rft_subject=ANALYTICAL CHEMISTRY&rft.type=dataset&rft.language=English Access the data
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Diffraction data of varying qualities were collected in Apr and Dec 2019 and analysed by different Rietveld models over the period Jan – Aug 2020.

The data consists of the diffraction patterns, input files for the diffraction analysis software package TOPAS, batch files for running the input files, an include file with custom macros, and the output of those refinements. A key describing the column names and filename conventions is also given.

All files are text format. In order to run the input files, a copy of TOPAS version 6 is required (either the Bruker version or TOPAS Academic).

Results of model refinements: 8 files
Diffraction data: 234 files
Input files: 8 files
Batch files: 8 files
Include file: 1 file

Data time period: 2019 to 2020

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Analytical Chemistry | Chemical Sciences | Condensed Matter Physics | Condensed Matter Characterisation Technique Development | Physical Sciences | Quality Assurance, Chemometrics, Traceability and Metrological Chemistry | Rietveld analysis | X-ray diffraction | quantitative phase analysis | robustness |

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