Open Source Software &amp; AI – Chancen, Risiken, Synergien und Geschäftsmodelle

Hahn, Anselm W.; Reimer, Maximilian; Hahn, Simon

doi:10.1007/978-3-658-37926-1_14

Cited by 1 publication

(2 citation statements)

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“…We value input from the scientific, software development, and user communities as it promotes the key principles of interdisciplinary research, such as transparency, collaboration, accessibility, and customization. 19,20 The SpectraFit program offers a comprehensive approach to data processing and fitting, utilizing both black-box and whitebox techniques. The black box approach utilizes pre-existing fitting and data processing routines that are consistently integrated into the program.…”

Section: Introductionmentioning

confidence: 99%

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Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Hahn,

Zsombor-Pindera,

Kennepohl

et al. 2023

Preprint

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In chemistry, analyzing spectra through peak fitting is a crucial task that helps scientists extract useful quantitative information about a sample's chemical composition or electronic structure. To make this process more efficient, we have developed a new open-source software tool called SpectraFit. This tool allows users to perform quick data fitting using regular expressions of distribution and linear functions through the command line interface (CLI) or Jupyter Notebook, which can run on Linux, Windows, and MacOS, as well as in a Docker container. As part of our commitment to good scientific practice, we have introduced an output file-locking system to ensure the accuracy and consistency of information. This system collects input data, results data, and the initial fitting model in a single file, promoting transparency, reproducibility, collaboration, and innovation. To demonstrate SpectraFit's user-friendly interface and the advantages of its output file-locking system, we are focusing on a series of previously published iron-sulfur dimers and their XAS spectra. We will show how to analyze the XAS spectra via CLI and in a Jupyter Notebook by applying a global fitting routine. Additionally, we will demonstrate how SpectraFit can be used as a black box and white box solution, allowing users to apply their own algorithms to engineer the data further. The publication, along with its supplementary information, serves as a playbook to guide users through each step of the process. SpectraFit will streamline the peak fitting process and prove to be an invaluable resource for chemists and other professionals working in related fields.

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Section: Introductionmentioning

confidence: 99%

“…Generating the documentation as HTML via MkDocs-Material. 20,33 3. Hosting the technical documentation on GitHub Pages 34 (https://anselmoo.github.io/spectrafit/).…”

Section: Introductionmentioning

confidence: 99%