References¶

16 references from the paper's bibliography (docs/references.ris), 11 with a resolvable DOI. Link to a specific entry with references.md#ref-<key>.

ravel2005¶

Ravel, B.; Newville, M. (2005). ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT. Journal of Synchrotron Radiation. 10.1107/S0909049505012719

lmfit¶

Matthew Newville; Renee Otten; Andrew Nelson; Till Stensitzki; Antonino Ingargiola; Daniel Allan; Austin Fox; Faustin Carter; Michal Rawlik. (2025). LMFIT: Non-Linear Least-Squares Minimization and Curve-Fitting for Python. Zenodo. 10.5281/zenodo.16175987

scipy¶

Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E.; Haberland, Matt; Reddy, Tyler; Cournapeau, David; Burovski, Evgeni; Peterson, Pearu; Weckesser, Warren; Bright, Jonathan; van der Walt, Stéfan J.; Brett, Matthew; Wilson, Joshua; Millman, K. Jarrod; Mayorov, Nikolay; Nelson, Andrew R. J.; Jones, Eric; Kern, Robert; Larson, Eric; Carey, C J; Polat, İlhan; Feng, Yu; Moore, Eric W.; VanderPlas, Jake; Laxalde, Denis; Perktold, Josef; Cimrman, Robert; Henriksen, Ian; Quintero, E. A.; Harris, Charles R.; Archibald, Anne M.; Ribeiro, Antônio H.; Pedregosa, Fabian; van Mulbregt, Paul; Vijaykumar, Aditya; Bardelli, Alessandro Pietro; Rothberg, Alex; Hilboll, Andreas; Kloeckner, Andreas; Scopatz, Anthony; Lee, Antony; Rokem, Ariel; Woods, C. Nathan; Fulton, Chad; Masson, Charles; Häggström, Christian; Fitzgerald, Clark; Nicholson, David A.; Hagen, David R.; Pasechnik, Dmitrii V.; Olivetti, Emanuele; Martin, Eric; Wieser, Eric; Silva, Fabrice; Lenders, Felix; Wilhelm, Florian; Young, G.; Price, Gavin A.; Ingold, Gert-Ludwig; Allen, Gregory E.; Lee, Gregory R.; Audren, Hervé; Probst, Irvin; Dietrich, Jörg P.; Silterra, Jacob; Webber, James T; Slavič, Janko; Nothman, Joel; Buchner, Johannes; Kulick, Johannes; Schönberger, Johannes L.; de Miranda Cardoso, José Vinícius; Reimer, Joscha; Harrington, Joseph; Rodríguez, Juan Luis Cano; Nunez-Iglesias, Juan; Kuczynski, Justin; Tritz, Kevin; Thoma, Martin; Newville, Matthew; Kümmerer, Matthias; Bolingbroke, Maximilian; Tartre, Michael; Pak, Mikhail; Smith, Nathaniel J.; Nowaczyk, Nikolai; Shebanov, Nikolay; Pavlyk, Oleksandr; Brodtkorb, Per A.; Lee, Perry; McGibbon, Robert T.; Feldbauer, Roman; Lewis, Sam; Tygier, Sam; Sievert, Scott; Vigna, Sebastiano; Peterson, Stefan; More, Surhud; Pudlik, Tadeusz; Oshima, Takuya; Pingel, Thomas J.; Robitaille, Thomas P.; Spura, Thomas; Jones, Thouis R.; Cera, Tim; Leslie, Tim; Zito, Tiziano; Krauss, Tom; Upadhyay, Utkarsh; Halchenko, Yaroslav O.; Vázquez-Baeza, Yoshiki. (2020). SciPy 1.0: fundamental algorithms for scientific computing in Python. Nature Methods. 10.1038/s41592-019-0686-2

nist-strd¶

National Institute of Standards and Technology. Statistical Reference Datasets (StRD): nonlinear regression. Gaithersburg (MD): NIST. Available from: https://www.itl.nist.gov/div898/strd/nls/nls_main.shtml.

Note: No DOI: fields not resolved from a registry; complete by hand.

degroot2005¶

Groot, Frank de. (2005). Multiplet effects in X-ray spectroscopy. Coordination Chemistry Reviews. 10.1016/j.ccr.2004.03.018

wasinger2003¶

Wasinger, Erik C.; de Groot, Frank M. F.; Hedman, Britt; Hodgson, Keith O.; Solomon, Edward I. (2003). L-edge X-ray Absorption Spectroscopy of Non-Heme Iron Sites: Experimental Determination of Differential Orbital Covalency. Journal of the American Chemical Society. 10.1021/ja034634s

hahn2024¶

Hahn, Anselm W.; Zsombor-Pindera, Joseph; Kennepohl, Pierre; DeBeer, Serena. (2024). Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis. ACS Omega. 10.1021/acsomega.3c09262

fitbenchmarking¶

Markvardsen, Anders; Rees, Tyrone; Wathen, Michael; Lister, Andrew; Odagiu, Patrick; Anuchitanukul, Atijit; Farmer, Tom; Lim, Anthony; Montesino, Federico; Snow, Tim; McCluskey, Andrew. (2021). FitBenchmarking: an open source Python package comparing data fitting software. Journal of Open Source Software. 10.21105/joss.03127

dolan2002¶

Dolan, Elizabeth D.; Moré, Jorge J. (2002). Benchmarking optimization software with performance profiles. Mathematical Programming. 10.1007/s101070100263

kowalska2017¶

Kowalska, Joanna K.; Nayyar, Brahamjot; Rees, Julian A.; Schiewer, Christine E.; Lee, Sonny C.; Kovacs, Julie A.; Meyer, Franc; Weyhermüller, Thomas; Otero, Edwige; DeBeer, Serena. (2017). Iron L2,3-Edge X-ray Absorption and X-ray Magnetic Circular Dichroism Studies of Molecular Iron Complexes with Relevance to the FeMoco and FeVco Active Sites of Nitrogenase. Inorganic Chemistry. 10.1021/acs.inorgchem.7b00852

perez2011¶

Perez F, Granger BE, Hunter JD. Python: an ecosystem for scientific computing. Comput Sci Eng. 2011;13(2):13-21. doi:10.1109/mcse.2010.119.

Note: No DOI: fields not resolved from a registry; complete by hand.

harris2020¶

Harris CR, Millman KJ, van der Walt SJ, Gommers R, Virtanen P, Cournapeau D, et al. Array programming with NumPy. Nature. 2020;585(7825):357-62. doi:10.1038/s41586-020-2649-2.

Note: No DOI: fields not resolved from a registry; complete by hand.

pydantic¶

Pydantic Contributors. (2026). Pydantic: data validation using Python type hints. https://docs.pydantic.dev/

jax¶

James Bradbury; Roy Frostig; Peter Hawkins; Matthew James Johnson; Yash Katariya; Chris Leary; Dougal Maclaurin; George Necula; Adam Paszke; Jake VanderPlas; Skye Wanderman-Milne; Qiao Zhang. (2018). JAX: composable transformations of Python+NumPy programs. http://github.com/jax-ml/jax

optimistix¶

Jason Rader; Terry Lyons; Patrick Kidger. (2024). Optimistix: modular optimisation in JAX and Equinox. arXiv. 10.48550/arXiv.2402.09983

ewels2016¶

Ewels, P.; Sikora, T.; Serin, V.; Ewels, C. P.; Lajaunie, L. (2016). A Complete Overhaul of the Electron Energy-Loss Spectroscopy and X-Ray Absorption Spectroscopy Database: eelsdb.eu. Microscopy and Microanalysis. 10.1017/S1431927616000179