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Extract and deconvolve individual fragmentation spectra from composite mass spectrometry data for metabolomics and exposomics annotation.
This skill enables an agent to separate composite fragmentation spectra into individual constituent spectra. It is critical for resolving co-eluting ions in untargeted metabolomics or exposomics studies, transforming raw mass spectrometry data into a format suitable for chemical structure annotation.
Use this skill when processing raw or peak-detected mass spectrometry data (mzXML, mzML, or netCDF) where MS1 precursor m/z and retention time information is available. It is specifically designed for acquisition methods such as MS1-only CSA, DDA, or DIA variants like MS^E, AIF, and SWATH-MS.
Scientific AI agents with access to R environments and the ability to execute R packages (e.g., agents capable of running shell commands in a scientific computing environment).
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GitHub Actions Workflow Inspector
Verify and locally reproduce GitHub Actions CI workflows to validate badge status and build integrity.
Injection Sequence Annotation
Identifies and validates QCpool sample spacing in Sciex Multiquant metabolomics/lipidomics exports.
PyTorch Pretrained Weight Loader
Load pretrained PyTorch model checkpoints to rank candidate molecules or score spectra in metabolomics without retraining.
Positional Encoding for Spectral Sequences
Embeds sequential information into mass spectrum m/z-intensity pairs for transformer-based MS/MS interpretation in IDSL_MINT.
Record Field Transformation & Collation
Transform and collate tabular records into structured JSON dictionaries using field mapping, filtering, and grouping for scientific metadata.
Seq Wrangler
Sequence data QC, trimming, alignment, and BAM processing pipeline helper — wraps FastQC, fastp/Trimmomatic, BWA/Bowtie2/Minimap2, and SAMtools for automated re
ToolUniverse Gateway
Unified agent gateway to 1000+ scientific tools (bioinformatics, drug discovery, genomics) via Harvard's ToolUniverse, returning JSON for downstream workflows.
MatchMS (mass spectrometry processing)
Mass spectrometry data processing: import/export mzML/MGF/MSP, filter and normalize spectra, compute spectral similarity (cosine/modified cosine), and build rep
matchms — Mass Spectrometry Processing
Python library skill for importing, filtering, and comparing mass spectra (mzML/MGF/MSP); builds reproducible preprocessing pipelines and computes spectral simi
MatchMS — Mass Spectrometry Utilities
Import, process and compare mass spectrometry spectra (mzML/MGF/MSP) with filters, similarity metrics and reproducible pipelines for metabolomics workflows.
KEGG Pathway Enrichment (clusterProfiler)
Run KEGG pathway and module enrichment using clusterProfiler (enrichKEGG/enrichMKEGG) to find metabolic and signaling pathways over-represented in a gene list.
Network Toxicology & Docking Research Planner
Generates four-tier network toxicology + molecular docking study designs (Lite → Publication+) with step-by-step workflows, validation strategies, figure plans,
Bizard — Biomedical Visualization Atlas
A comprehensive atlas of biomedical data visualization tutorials and examples (R/Python/Julia) that provides reproducible code and guidance for plots used in bi