Claude Skills by HolobiomicsLab

'Use when you have processed MSI peak data (in rMSIproc format) and need

Use when you have retrieved chemical formulae and metadata from two or

Use when you have an unknown MS/MS spectrum with a measured precursor

Use when when you have a loaded metabolite database (e.g., hmdb_compounds.p

Use when when you have a parent drug's raw chemical formula and need

Use when after running formula inference on a benchmark dataset with

Use when you need to feed chemical formulas into a neural network-based

Use when you have tandem mass spectra with known molecular structures

Use when you have collections of chemical formulae (e.g., from SIRIUS

Use when when running a ViMMS Environment simulation with save_eval flag

Use when after a machine learning model has generated predicted molecular

Use when when you have .msp files with sparse or incomplete chemical

Use when you have a chemical structure in SMILES format and need to find

Use when you have .msp spectral library files with compound names but

Use when you have structure-organism pairs originating from multiple

'Use when when you have raw GC-MS output (CSV with columns: Component.RT,

Use when when you have a list of chemically known compounds and need

Use when when you have raw SMILES strings collected from multiple external

Use when when you have a metabolomics peak list (m/z values with optional

Use when when you have query chemicals identified by GC-MS (with Match.Factor

Use when when aggregating MS/MS spectra from multiple public repositories

Use when when you have a GNPS molecular network (graphml or cytoscape

Use when after raw GC-MS CSV input has been parsed into separate matrices

Use when after spreadOut() has converted raw CSV peak data into a structured

Use when you have MS/MS spectra with high chemical noise (spurious ions

Use when you have MS/MS spectra contaminated with chemical noise (spurious

Use when your analysis has produced both in silico structural predictions

Use when you have LC-MS/MS data preprocessed with MZmine2 into an MGF

Use when you have a rule-based reaction prediction system (like Pickaxe)

Use when when you have preprocessed 1H NMR spectral data with unidentified

Use when you have loaded an INADEQUATE NMR spectrum file and need to

Use when you have collected or parsed 1H and 13C NMR peak data (chemical

Use when when preparing an input spectral peak list for NMRformer or

Use when you have untargeted LC-MS/MS metabolomic data (MS1 features

Use when when you have an unknown metabolite compound with mass spectral

Use when after training a sequence-to-sequence decoder that reconstructs

Use when you have retrieved multiple candidate structures from a molecular

Use when you have an unknown compound's mass spectrum (m/z peaks and

Use when after executing BioTransformer's environmental microbial degradation

Use when you have a known compound structure with validated MS/MS spectrum

Use when you have acquired composite fragmentation spectra from DIA experiments

Use when you have MS/MS spectra from public repositories (e.g., GNPS)

Use when after applying biotransformation rules to generate candidate

Use when when you have a set of molecular structures (N-Me derived unsaturated

Use when when you have a set of molecules with known chemical structures

Use when when you have molecular structures (SMILES, SDF, or molecular

Use when when you have MS/MS spectra with known chemical structures (InChIKeys

Use when when integrating chemical structure data from multiple source

Use when working with mass spectrometry spectral libraries (GNPS, MoNA,

Use when when you have a metabolomic dataset with heterogeneous chemical