Data from Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory and machine learning. Parts I and II.

Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning; Parts I and II.

This data-set is published in Refs. [1-2] and it is now made openly accessible. The data-set consists of computational X-ray spectroscopy fingerprints of plain and functionalized amorphous carbon. This data can be used in interpretation of experimental spectroscopy data (XAS and XPS). The spectra are averages of certain atomic environments, that are described in the publications. Standard deviation is included in the third column. Please, feel free to use the data-set, and if you do so, remember to cite Refs. [1-2] and this source. If there are any questions, please contact the corresponding author. 

 

[1] A. Aarva, V. L. Deringer, S. Sainio, T. Laurila, andM. A. Caro, “Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning. Part I: Fingerprint spectra,” Chem. Mater. 31, 9243–9255 (2019).

[2] A. Aarva, V. L. Deringer, S. Sainio, T. Laurila, andM. A. Caro, “Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning. Part II: Quantitative fitting of spectra,” Chem. Mater. 31, 9256–9267(2019).

 

Funding and resources for the work are acknowledged as follows:

Funding from the Academy of Finland (project no.285526) and the computational resources provided for this project by CSC – IT Center for Science are gratefully acknowledged. M. A. C. acknowledges personal funding from the Academy of Finland under project no. 310574.V. L. D. acknowledges a Leverhulme Early Career Fellowship and support from the Isaac Newton Trust. M. A. C.and V. L. D. are grateful for travelling support from the HPC-Europa3 program under the auspices of the European Union’s Horizon 2020 framework (grant agreement no. 730897). Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under contract no. DE-AC02-76SF00515. S. S. acknowledges personal funding from Instrumentarium Science Foundation and the Walter Ahlström Foundation.