Automated Screening and Filtering Scripts for GC×GC-TOFMS Metabolomics Data
Why this work is in the frame
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Bibliographic record
Abstract
Comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-MS) is a powerful tool for the analysis of complex mixtures, and it is ideally suited to discovery studies where the entire sample is potentially of interest. Unfortunately, when unit mass resolution mass spectrometers are used, many detected compounds have spectra that do not match well with libraries. This could be due to the compound not being in the library, or the compound having a weak/nonexistent molecular ion cluster. While high-speed, high-resolution mass spectrometers, or ion sources with softer ionization than 70 eV electron impact (EI) may help with some of this, many GC×GC systems presently in use employ low-resolution mass spectrometers and 70 eV EI ionization. Scripting tools that apply filters to GC×GC-TOFMS data based on logical operations applied to spectral and/or retention data have been used previously for environmental and petroleum samples. This approach rapidly filters GC×GC-TOFMS peak tables (or raw data) and is available in software from multiple vendors. In this work, we present a series of scripts that have been developed to rapidly classify major groups of compounds that are of relevance to metabolomics studies including: fatty acid methyl esters, free fatty acids, aldehydes, alcohols, ketones, amino acids, and carbohydrates.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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 it