Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.
Bibliographic record
Abstract
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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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.004 | 0.010 |
| Meta-epidemiology (narrow) | 0.003 | 0.002 |
| Meta-epidemiology (broad) | 0.002 | 0.002 |
| Bibliometrics | 0.004 | 0.003 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.004 | 0.006 |
| Open science | 0.006 | 0.005 |
| Research integrity | 0.002 | 0.005 |
| Insufficient payload (model declined to judge) | 0.121 | 0.061 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".