Claude Skills by HolobiomicsLab

Use when you have a set of candidate molecular structures from in silico

'Use when when you have run MS2Query on query MS/MS spectra and obtained

Use when you have raw GC-MS output in CSV format (with Component.RT,

Use when when you have discovered Mass2Motifs from MS2LDA topic modeling

Use when when you have extracted a mean or ROI spectrum from MSI data

Use when you have MS2 spectral data (precursor m/z, retention time, and

Use when you have a trained spectral embedding model (e.g., MSBERT, Spec2Vec)

Use when you have MS2 product-ion spectra in open formats (.mzML or .mzXML)

Use when you have tandem mass spectrometry data (LC-MS/MS in MGF, mzXML,

Use when you have GC-MS data preprocessed into a structured spread format

Use when you have a query spectrum and a reduced candidate set of library

Use when you have MS/MS spectra (.mgf) and candidate metabolite annotations

'Use when you have one or more MS/MS spectra in .mgf format (or USI identifiers)

Use when when building a comprehensive reference spectral library for

Use when you have a compiled EI or MS2 library object (read from MSP

Use when when ingesting mass spectral libraries (EI or MS2) where SMILES

Use when you have deconvolved GC-MS spectra (from overlapping chromatographic

Use when after generating in-memory lipid spectra (with m/z, intensity,

Use when you have multiple MSP or spectral library files (e.g., one per

Use when you have loaded an MS2 library (from NIST, GNPS, or other sources

Use when when evaluating a trained spectral embedding model on publicly

Use when you have extracted MS1 and MS2 scans (in mzML/mzXML format)

Use when after harmonizing MS/MS spectra and metadata fields (compound

Use when you have an unknown experimental mass spectrum (e.g., from liquid

Use when you have obtained search results from one or more domain-specific

Use when you have executed batch searches of MS/MS spectra against multiple

'Use when when you have GC-MS output with Match.Factor values or structural

Use when when building or extending MS/MS library search tools that must

Use when after running spectral matching (e.g., GNPS library search,

Use when you have .msp spectrum files with minimal metadata (e.g., only

Use when you have a .msp spectral library file with sparse or incomplete

Use when after loading an MSP spectral library file into memory using

Use when processing a mass spectrometry dataset (in FragHub JSON format

Use when after isotopologue and adduct grouping has been completed and

Use when you are implementing a file parser or data ingestion module

Use when you have mass spectrometry spectra stored across multiple, disparate

Use when processing heterogeneous mass spectral datasets from multiple

Use when you have an NMR spectrum of a mixture sample and a library of

Use when you have downloaded raw spectroscopic data files (NMR, HSQC,

Use when you have MS/MS spectra in MGF or similar format and a reference

Use when when you have pre-processed genomic data (GCFs from AntiSMASH/BigScape

Use when you have preprocessed MS/MS spectral data (converted to bag-of-fragments

Use when you have loaded an MsmsSpectrum object from a proteomics or

Use when when you have resolved mzML or mzXML spectrum files and need

Use when after running MetaMiner's Dereplicator stage to identify some

Use when when comparing two or more MSMS spectra and you need to emphasize

Use when you have MS/MS spectra contaminated with noise ions and need

Use when you have raw MS/MS spectra in supported formats (.mgf, .mzML,

Use when you have raw MS/MS spectra in multiple formats (.mgf, .msp,

Use when use this skill after normalizing, smoothing, and baseline-reducing