--- name: signal-to-noise-ratio-computation description: Use when after peak detection in nontargeted LC-MS workflows when you have a feature table with detected peaks and need to assign quality scores or filter low-confidence features. license: CC-BY-4.0 metadata: edam_operation: http://edamontology.org/operation_3632 edam_topics: - http://edamontology.org/topic_3172 - http://edamontology.org/topic_0121 - http://edamontology.org/topic_3520 tools: - masscube - Python techniques: - LC-MS derived_from: - doi: 10.1038/s41467-025-60640-5 title: MassCube evidence_spans: - masscube is an integrated Python package for liquid chromatography-mass spectrometry (LC-MS) data processing. - masscube is an integrated Python package for liquid chromatography-mass spectrometry (LC-MS) data processing - masscube is an integrated Python package claims: [] provenance: collection: https://w3id.org/holobiomicslab/asb-skill/collection/metabolomics/v2 assembled_by: scripts/collect_metabolomics_collection.py sources: - build: coll_masscube_cq doi: 10.1038/s41467-025-60640-5 title: MassCube dedup_kept_from: coll_masscube_cq schema_version: 0.2.0 attribution: generator: AgenticScienceBuilder original_doi: 10.1038/s41467-025-60640-5 all_source_dois: - 10.1038/s41467-025-60640-5 zenodo_doi: 10.5281/zenodo.20794027 curators: [] promoter: Louis-Félix Nothias sponsor: CNRS & Université Côte d'Azur --- # signal-to-noise-ratio-computation ## Summary Compute signal-to-noise ratio (SNR) as a per-feature quality metric in LC-MS data processing. SNR is a key component of MassCube's comprehensive feature quality evaluation module, used to assess the reliability of detected peaks by quantifying peak intensity relative to baseline noise. ## When to use Apply this skill after peak detection in nontargeted LC-MS workflows when you have a feature table with detected peaks and need to assign quality scores or filter low-confidence features. Use it specifically when your goal is to distinguish true metabolite signals from chemical noise or instrumental artifacts, or when you are aggregating multiple quality dimensions (peak shape, chromatographic resolution, isotope coherence) into a single per-feature quality flag. ## When NOT to use - Input is already a curated list of annotated metabolites with high confidence; SNR computation is redundant for already-validated signals. - You are performing targeted metabolomics with predetermined analytes and methods designed for high selectivity; SNR-based filtering may be too stringent or unnecessary. - The raw LC-MS data has not undergone peak detection; SNR requires detected peaks with defined signal and noise components. ## Inputs - Feature table (e.g., peak detection output in pandas DataFrame or CSV format) - Peak intensity values per feature - Baseline noise estimates or chromatographic signal traces ## Outputs - Per-feature signal-to-noise ratio values - Quality-annotated feature table with SNR scores - Per-feature quality flags (pass/fail/warning) - Diagnostic summary of SNR distribution across features ## How to apply Extract signal-to-noise ratio values from detected peak features as part of MassCube's quality evaluation module. Load the feature table (e.g., from peak detection output) into Python using pandas, then extract or compute SNR from peak intensity and baseline noise estimates. Combine SNR with other quality dimensions (peak definition, chromatographic resolution, intensity consistency, isotope/adduct coherence) to compute individual quality scores for each feature. Aggregate these dimensions into a single comprehensive quality metric and assign quality flags (pass/fail/warning). Features with low SNR may be flagged as warnings or failures depending on your SNR threshold, which should be set based on your instrument's noise characteristics and the false-positive rate acceptable for downstream annotation. ## Related tools - **masscube** (Provides integrated feature quality evaluation module that computes SNR alongside peak shape, chromatographic resolution, and isotope/adduct coherence metrics; orchestrates aggregation into per-feature quality scores and flags.) — https://github.com/huaxuyu/masscube/ - **Python** (Programming language for loading feature tables with pandas, extracting peak attributes, computing SNR values, and outputting quality-annotated results.) ## Evaluation signals - SNR values are numeric, non-negative, and computed for every feature in the input table (completeness check). - SNR distribution across features is consistent with expected noise characteristics of the LC-MS instrument; median SNR and percentiles fall within instrument specifications or published benchmarks. - Features flagged as 'fail' or 'warning' have SNR values below the defined threshold; features flagged as 'pass' exceed the threshold (consistency of quality flag logic). - Per-feature quality scores aggregate SNR with other dimensions; the final quality metric reflects SNR contribution without dominating or being neglected relative to other quality dimensions. - Output feature table schema includes SNR column and quality flag column; diagnostic plots or summary statistics show SNR distribution and correlation with other quality metrics. ## Limitations - SNR computation depends on accurate estimation of baseline noise; poor noise estimation (e.g., from overlapping peaks or high background) will yield unreliable SNR values. - SNR is a univariate metric and does not capture chromatographic or spectral coherence; it must be combined with other quality dimensions (peak shape, resolution, isotope patterns) for robust feature filtering. - SNR thresholds are instrument-dependent and method-dependent; the same SNR cutoff may be too permissive or too stringent across different LC-MS platforms or ionization modes. - No changelog found in repository documentation, limiting visibility into SNR algorithm updates or parameter changes across software versions. ## Evidence - [other] Extract feature attributes including retention time, m/z, peak shape, signal-to-noise ratio, and chromatographic metrics.: "Extract feature attributes including retention time, m/z, peak shape, signal-to-noise ratio, and chromatographic metrics." - [other] Compute individual quality dimensions (peak definition, chromatographic resolution, intensity consistency, isotope/adduct coherence) using masscube's quality evaluation module.: "Compute individual quality dimensions (peak definition, chromatographic resolution, intensity consistency, isotope/adduct coherence) using masscube's quality evaluation module." - [other] Comprehensive feature quality evaluation as part of its LC-MS data processing pipeline, which operates on detected features to generate per-feature quality scores.: "Comprehensive feature quality evaluation as part of its LC-MS data processing pipeline, which operates on detected features to generate per-feature quality scores." - [other] Aggregate per-feature quality scores into a single comprehensive metric and assign quality flags (pass/fail/warning).: "Aggregate per-feature quality scores into a single comprehensive metric and assign quality flags (pass/fail/warning)." - [readme] Comprehensive feature quality evaluation.: "Comprehensive feature quality evaluation."