ChimST: An Efficient Spectral Library Search Tool for Peptide Identification from Chimeric Spectra in Data-Dependent Acquisition
Bibliographic record
Abstract
Accurate and sensitive identification of peptides from MS/MS spectra is a very challenging problem in computational shotgun proteomics. To tackle this problem, spectral library search has been one of the competitive solutions. However, most existing library search tools were developed on the basis of one peptide per spectrum, which prevents them from working properly on chimeric spectra where two or more peptides are co-fragmented. In this work, we present a new library search tool called ChimST, which is particularly capable of reliably identifying multiple peptides from a chimeric spectrum. It starts with associating each query MS/MS spectrum with MS precursor features. For each precursor feature, there is a list of peptide candidates extracted from an input spectral library. Then, it takes one peptide candidate from each associated feature and scores how well they could collectively interpret the query spectrum. The highest-scoring set of peptide candidates are finally reported as the identification of the query spectrum. Our experimental tests show that ChimST could significantly outperform the three state-of-the-art library search tools, SpectraST, reSpect, and MSPLIT, in terms of the numbers of both peptide-spectrum matches and unique peptides, especially when the acquisition isolation window is broad.
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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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.002 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 0.002 |
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".