pyopenms – skill Dữ liệu & Khoa học cho agent AI

PyOpenMS

Overview

PyOpenMS provides Python bindings to the OpenMS library for computational mass

spectrometry, enabling analysis of proteomics and metabolomics data. Use it to

read/write MS file formats, process raw spectra, detect and quantify features,

identify peptides and proteins, and run end-to-end LC-MS/MS pipelines.

This skill ships ready-to-run scripts in scripts/ covering the most common

high-level workflows. Prefer running a script over writing new code—each is a

parameterized CLI tool that handles loading, processing, and export. Drop into the

Python API (and the references/) only when no script fits.

Installation

uv venv --python 3.13
uv pip install "pyopenms==3.6.0" pandas numpy matplotlib

Verify (note: __version__ works, but the bundled binary prints a one-line

memory-status notice on import that is harmless):

import pyopenms as ms
print(ms.__version__)  # 3.6.0

Scripts (start here)

Run with python scripts/<name>.py --help for full options. Input formats differ by script; inspect its help. Commands below run from the skill

directory with the environment activated. Native regression tests use tiny synthetic

files; instrument-specific detection/search performance is not validated.

Inspect & convert

| Script | What it does |

|--------|--------------|

| inspect_ms_data.py | Summarize any mzML/mzXML/featureXML/consensusXML/idXML (counts, RT/m/z ranges, TIC, metadata); optional per-spectrum CSV. |

| convert_format.py | Convert between mzML/mzXML/MGF with optional MS-level, RT, and intensity filtering. |

| process_spectra.py | Configurable signal-processing chain: smoothing (Gauss/SGolay), centroiding (PeakPickerHiRes), normalization, S/N and intensity thresholds. |

Feature detection & quantification

| Script | What it does |

|--------|--------------|

| detect_features_metabo.py | Untargeted metabolomics feature finding: MassTraceDetection → ElutionPeakDetection → FeatureFindingMetabo. |

| detect_features_centroided.py | Peptide/centroided feature detection via FeatureFinderAlgorithmPicked. |

| align_link_quantify.py | Multi-sample pipeline: detect (or load) features → RT alignment → consensus linking → quant matrix CSV. |

| consensus_to_matrix.py | consensusXML → wide intensity matrix + metadata, with optional median/quantile normalization and long format. |

Annotation

| Script | What it does |

|--------|--------------|

| detect_adducts.py | Group adducts/charge variants of the same neutral mass (MetaboliteFeatureDeconvolution). |

| accurate_mass_search.py | Annotate features against local formula/structure TSVs by accurate mass (AccurateMassSearchEngine → mzTab/CSV). |

| export_gnps_sirius.py | Export GNPS FBMN inputs (MGF + quant table) or a SIRIUS .ms file. |

Identification

| Script | What it does |

|--------|--------------|

| process_identifications.py | Re-index against FASTA, estimate FDR/q-values, filter (FDR/length/best-per-spectrum), export idXML + CSV. |

Chemistry

| Script | What it does |

|--------|--------------|

| mass_calculator.py | Monoisotopic/average mass, charged m/z, formula, and isotope pattern for peptides or empirical formulas. |

| digest_protein.py | In-silico protease digestion of FASTA/sequence → theoretical peptides with masses and m/z. |

| theoretical_spectrum.py | Generate annotated theoretical fragment spectra (b/y/a/c/x/z, losses) for a peptide. |

Targeted & visualization

| Script | What it does |

|--------|--------------|

| extract_chromatograms.py | Build TIC/BPC and XIC traces for target m/z (CSV + optional plot). |

| plot_ms_data.py | Quick plots: single spectrum, TIC, 2D feature map, MS1 signal map. |

Common script recipes

# Inspect a file
python scripts/inspect_ms_data.py sample.mzML --spectra-csv spectra.csv

# Untargeted metabolomics: features for one sample
python scripts/detect_features_metabo.py sample.mzML --out-csv features.csv

# Full multi-sample quantification study
python scripts/align_link_quantify.py s1.mzML s2.mzML s3.mzML --out-prefix study
python scripts/consensus_to_matrix.py study.consensusXML --out quant.csv --normalize median

# Peptide chemistry
python scripts/mass_calculator.py --peptide "PEPTIDEM(Oxidation)K" --charges 1 2 3 --isotopes 5
python scripts/digest_protein.py proteins.fasta --enzyme Trypsin --missed 2 --out peptides.csv

# Identification post-processing
python scripts/process_identifications.py search.idXML --fasta db.fasta --fdr 0.01 --out filtered.idXML --csv hits.csv

Identification confidence

--fdr estimates top-hit PSM q-values from one comparable search run and rejects

missing labels, non-finite scores, mixed score types/directions, and absent target

or decoy top hits. It does not recalibrate existing q-values. Before using it, verify target/decoy annotations, score direction, and the search database used to generate the hits. The script applies FalseDiscoveryRate to peptide identifications; its threshold does not establish protein-level FDR. Report the tested unit (PSM, unique peptide, or protein), pooling/search settings, decoy strategy, and threshold explicitly. Protein inference and protein-level error control need their own validated workflow; do not label all inferred proteins “1% FDR” from the peptide-hit filter alone. See the [OpenMS FDR API](https://www.openms.org/documentation/html/classOpenMS_1_1FalseDiscoveryRate.html).

Version 3.6.0 API and scientific checks

OpenMS 3.6.0 moved pyOpenMS to nanobind. The old documentation site's latest

page still identifies itself as 3.5.0dev; use installed help() and release source

when a signature disagrees. This skill's version 3.0 updates the binding calls and

changes the peptide detector option from --mz-tol-ppm to --mz-tol-da: its native

algorithm uses an absolute m/z tolerance, so conversion at an arbitrary m/z 400

was incorrect for the rest of the mass range.

• MassTraceDetection.run(exp, 0) returns traces; ElutionPeakDetection.detectPeaks(traces)

returns split traces; FeatureFindingMetabo.run(traces, features) fills the map

and returns a tuple. It no longer accepts a third chromatogram output list.

• Param.keys() returns strings. Use PeptideIdentificationList for mutable IDs;

IdXMLFile.load(path) also supports returning (proteins, peptides) in 3.6.

• Feature tables use rt/mz; consensus tables use get_intensity_df() and

get_metadata_df(). RT and chromatogram time are seconds; m/z is Th;

neutral mass is Da. An OpenMS option named Da on an m/z window is absolute

m/z tolerance. Record whether a ppm tolerance is a half-window (the XIC script

uses abs(observed-target) <= target*ppm/1e6).

• Check spec.getType() against SpectrumSettings.SpectrumType; sorted m/z says

nothing about centroid/profile status. Detectors require centroided MS1 and

exclude MS2. Unknown type needs a justified --assume-centroided; smoothing or

picking unknown type needs --assume-profile. Do not peak-pick centroid data.

• process_spectra.py --ms-level scopes every operation to that level and keeps

chromatograms unchanged. Within-spectrum normalization changes quantitative

signal and is usually inappropriate before label-free intensity comparison.

• Charge zero means unknown. The mass calculator's positive charge magnitudes

assume protonation/deprotonation only; sodium, ammonium, multimers, isotope

selection, and ion mobility need explicit treatment.

• Accurate-mass search uses local TSV databases, not a live HMDB endpoint.

The tested 3.6.0 macOS wheel bundles both HMDB mapping and structure tables;

inspect your installation and record database versions/checksums. Formula/adduct

candidates are putative annotations, not confirmed structures or controlled FDR.

• Alignment failure stops linking unless explicitly overridden with

--allow-unaligned. Assess residual RT errors, anchors and missingness. A

consensus feature is not necessarily one compound; normalization and missing

values require study-specific QC. Isobaric quantification is outside these CLIs.

• GNPS export requires MS2-to-feature annotations with map_index and

spectrum_index; a plain MS1 consensus from align_link_quantify.py is insufficient.

Exports do not run GNPS/SIRIUS, authenticate, submit data, or validate identities.

Core data structures

• MSExperiment – collection of spectra and chromatograms
• MSSpectrum / MSChromatogram – a single spectrum / chromatographic trace
• Feature / FeatureMap – a detected LC-MS peak / collection of features
• ConsensusMap – features linked across samples (the quant table)
• PeptideIdentification / ProteinIdentification – search results
• AASequence / EmpiricalFormula – sequence and formula chemistry

For details: see references/data_structures.md.

Parameter management

Most algorithms expose an OpenMS Param object:

algo =

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