Contact: jona.oestreicher@kit.edu<\/p>\n<\/div><\/div><\/div><\/div><\/div>
![](\"https:\/\/xrd.aimat.science\/wp-content\/uploads\/2023\/10\/Logo_KIT.svg-300x150.png\"){kind=logo}
<\/a><\/span><\/div><\/div><\/div>![](\"https:\/\/xrd.aimat.science\/wp-content\/uploads\/2023\/11\/aimat_logo_big2-1-300x136.png\"){kind=logo}
<\/a><\/span><\/div><\/div><\/div>![](\"https:\/\/xrd.aimat.science\/wp-content\/uploads\/2023\/12\/logo-300x138.png\"){kind=logo}
<\/a><\/span><\/div><\/div><\/div><\/div><\/div>Towards a high quality public powder X-ray diffraction dataset<\/b><\/p>\n
— About The main motivation for collecting and publishing this dataset is to assist researchers working on machine learning based approaches for pXRD analysis. Any data, even unlabeled data, can provide clues how simulations can be made to better reflect real-world experiments and labeled data can be used to test developed algorithms. We hope to provide both types of data in a wide variety and large quantity.<\/span><\/p>\n<\/div> While we do not collect single crystal data, we are interested in any kind of polycrystalline samples, including thin films. If your samples exhibit preferred crystallite orientation, please make mention of this in the description field of the upload form. So far, we have received <\/span>92,552<\/b><\/span> unique<\/span> <\/b>powder X-ray diffraction patterns, 2179 of them labeled, from institutions including:<\/span><\/p>\n — <\/b><\/span>How to contribute<\/span> (1) Data and .cif files:<\/strong> Please submit your intensity-over-angle data files <\/span>in the first upload field in the format of a <\/span>single .zip archive file<\/b>. <\/span>If possible, sort the data files in your .zip file into folders by the material system of the underlying samples and make sure that your contribution contains only pXRD files and not also other types of XRD data. If any information on the samples is available to you in the format of .cif files, please include them alongside the data files, labeled with the same filename.<\/span><\/p>\n Our preferred data file formats are: .json, .raw, .xrdml, <\/b>.txt, .json,<\/b><\/span> .dat, .cif, .rd, .udf, .uxd, .gss, .cpi, .dbw, .mca, .cnf, .xdd, .dat, .xy, .xsyg. You can download a template .zip file here: <\/span>template.zip<\/a><\/span><\/span><\/span><\/p>\n<\/div> (2) (Optional) Labels:<\/b> If any labels (i.e. sample properties) are available to you, please submit them in the form of a single .csv file<\/b> delimited with<\/b> “,”<\/b> with the first column specifying file paths in the zip archive and the following columns specifying properties of the underlying sample. Any columns for which you do not have information you can simply leave out. In your .csv file, specify the:<\/span><\/p>\n You can view and download a template .csv file here: template.csv.<\/a><\/span><\/p>\n<\/div> —<\/b><\/span> (Optional): Submission helper:<\/b> The submission helper allows you to search a folder of your choosing for files matching common XRD formats. You can add or remove formats according to your preferences. From the list of matched files you can then select files that are to be copied into a .zip file ready for submission through the form below. When confirmation is given, a .zip file with the copied data is created, along with a corresponding .csv file:<\/p>\n In the process of creating the .zip file, your data files are only ever opened in read mode. Even if the program were to crash during execution, your data files remain safe and unchanged. Warnings that Chrome or Microsoft may show when downloading and executing the software can be ignored. The source code for these executables can be viewed on the same GitHub repositority<\/a><\/span> that also features the paper draft.<\/p>\n On Ubuntu: To run the tool, execute the following command in the download folder: “chmod +x aimat_xrd_ubuntu;.\/aimat_xrd_ubuntu” — Data upload:<\/span> Thank you for your contribution!<\/span><\/p>\n<\/div>
<\/span><\/b>We, the AiMat group at the Karlsruhe Institute of Technology (KIT), are collecting a dataset of both labeled and unlabeled experimental powder X-ray diffraction (pXRD) data. A first version of the dataset is already available, and we have published a paper<\/a> about it. Details on how to download and use the dataset can be found there. <\/span>We are looking to expand the dataset with new contributions. Find details on how to contribute below.<\/span><\/p>\n\n
\n<\/b><\/span><\/span>Please upload your data <\/span>using the “<\/span>Data upload<\/b><\/span>” form below. There are two upload fields, one for the files and one for the labels.<\/span><\/p>\n
\n<\/b><\/span>If your data files have a different format, please include instructions for how to convert them into intensity-over-angle files in the description field of the submission form. <\/span>If your files map intensity over q value instead of angle, please also mention this in the description field.<\/span><\/p>\n\n
\n<\/b><\/span><\/span>To help you in preparing files for submission, we offer a “submission helper”, which you can download as an executable below in the “Read more” field. The<\/span><\/span> usage of the submission helper is entirely optional.<\/span><\/p>\n<\/div><\/i><\/i><\/span>Read more<\/span><\/a><\/h4><\/div>
![\"\"](\"https:\/\/xrd.aimat.science\/wp-content\/uploads\/2024\/02\/sample.png\")
<\/p>\n<\/div>\n
\n<\/span><\/p>\n\n
<\/h6><\/div>
\n<\/b><\/span>In addition to the upload of your data, please also fill out the below form, so we can keep track of who has contributed to the dataset.
\nIf you have any questions regarding the upload process or the submission helper, feel free to direct them towards
<\/span>Jona \u00d6<\/span>streicher (<\/span>jona.oestreicher@kit.edu<\/span>) or Pascal Friederich (pascal.friederich@kit.edu).<\/span><\/p>\n