Agent Skills

MS-DIAL metabolomics preprocessing

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Headless MS-DIAL preprocessing for LC/GC workflows: peak picking, MS2Dec deconvolution, alignment and honest feature-table import into R or Python.

Fragmentation Spectrum Extraction

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Extract and deconvolve individual fragmentation spectra from composite mass spectrometry data for metabolomics and exposomics annotation.

Metabolomics QC Report Generation

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Automates the export of LC-MS metabolomics quality control results into publication-ready plots, HTML reports, and data tables.

Proteomics Spectral Quality Assurance

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Validate Orbitrap mass spectrometry data by verifying instrument metadata and quantifying fragment ion signal-to-noise ratios.

LC Gradient Vector Encoding & Decoding

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Convert LC gradient parameters into normalized numerical vectors for Bayesian optimization and GP regression.