Pyopenms Agent Skill

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 pip install pyopenms

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__)  # 3.5.0

Scripts (start here)

Run with python scripts/<name>.py --help for full options. All accept standard

MS file formats and write featureXML/consensusXML/CSV/mzTab/PNG as appropriate.

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 HMDB 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

Key 3.5.0 API notes

These changed from older OpenMS releases—older tutorials and code will break:

• Feature finding: FeatureFinder("centroided") was removed. Use

FeatureFinderAlgorithmPicked (proteomics/centroided) or the

MassTraceDetection → ElutionPeakDetection → FeatureFindingMetabo pipeline

(metabolomics). See detect_features_*.py.

• idXML I/O: IdXMLFile().load/store require a ms.PeptideIdentificationList()

for peptide IDs (a plain Python list raises "can not handle type"). Protein IDs

remain a plain list.

• Adduct decharging: the class is MetaboliteFeatureDeconvolution, and adducts

use Elements:Charge:Probability syntax (e.g. H:+:0.4, H-2O-1:0:0.05)—not

bracket notation like [M+H]+.

• DataFrame columns: FeatureMap.get_df() uses lowercase rt/mz (not RT).

ConsensusMap provides get_intensity_df() and get_metadata_df().

• Bundled data caveat: the pip wheel ships HMDBMappingFile.tsv but not

HMDB2StructMapping.tsv; accurate_mass_search.py detects this and explains how

to supply it.

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 = ms.FeatureFindingMetabo()
p = algo.getDefaults()
for key in p.keys():
    print(key.decode(), "=", p.getValue(key), "|", p.getDescription(key))
p.setValue("charge_lower_bound", 1)
algo.setParameters(p)

Export to pandas

fm = ms.FeatureMap(); ms.FeatureXMLFile().load("features.featureXML", fm)
df = fm.get_df()             # columns include lowercase rt, mz, intensity, charge, quality

cm = ms.ConsensusMap(); ms.ConsensusXMLFile().load("study.consensusXML", cm)
intensities = cm.get_intensity_df()   # features x samples
metadata = cm.get_metadata_df()       # rt, mz, charge, quality, ...

Integration with other tools

Pandas (DataFrames), NumPy (peak arrays), scikit-learn (ML), Matplotlib/Seaborn

(plots), and downstream tools via export: GNPS (FBMN), SIRIUS, and mzTab.

Resources

• Official docs (3.5.0): https://pyopenms.readthedocs.io/en/release-3.5.0/
• OpenMS: https://www.openms.org
• GitHub: https://github.com/OpenMS/OpenMS

References

• references/file_io.md – file format handling
• references/signal_processing.md – signal processing algorithms
• references/feature_detection.md – feature detection and linking
• references/identification.md – peptide and protein identification
• references/metabolomics.md – metabolomics-specific workflows
• references/data_structures.md – core objects and data structures