Claude Skills by HolobiomicsLab

Use when after auto-deconvolution has resolved co-eluting GC-MS peaks

Use when you have spectral feature data annotated by both in silico structural

Use when after identifying statistically significant LC-MS features (e.

Use when you have an annotated LC-MS feature table with KEGG candidate

Use when when you have generated separate MemoMatrix objects from independent

Use when you have molecular structures (SMILES or graph representations)

Use when you have raw LC/MS data in mzML format and need to perform non-targeted

Use when when you have a base message passing neural network (e.g., chemprop)

Use when you have raw mass-spectrometry data (precursor m/z, ionization

Use when when you have raw LC-MS metabolomics data in .mzML or .npy format

Use when when performing large-scale untargeted metabolomics annotations

Use when after peak-picking stage completes on centroided mzML or netCDF

Use when you have raw LC-MS data in mzXML format (or vendor formats convertible

Use when you have generated per-sample MS2 fingerprints (as spec2vec

Use when you have a collection of MS/MS spectra in standard formats (mzML,

Use when when you have a trained or untrained chemprop base model (graph

Use when when you have a GNPS molecular networking job archive (downloaded

Use when you receive raw spectral data files (jcamp, RAW, or mzML) from

Use when you have MS2 fragmentation spectra from multiple metabolomics

Use when you have a high-resolution LC-MS/MS spectrum or pre-computed

Use when after clustering features with RAMClustR and inferring molecular

Use when when raw spectral data exists in one mass spectrometry file

Use when you have raw or unprocessed MS/MS spectral data in standard

Use when when you have an experimental tandem mass spectrum (peaks with

Use when when you have downloaded fragment records from separate experimental

Use when you have an MS/MS spectrum (m/z and intensity arrays) and a

Use when when you have metabolomics intensity data with metabolites grouped

Use when after you have aligned fragment ion pairs between two MS/MS

Use when after submitting MS/MS data and feature tables to GNPS and receiving

Use when when generating augmented variants of single-channel or multi-channel

Use when when you have parsed and validated spectral data (jcamp, RAW,

Use when processing raw MS/MS spectra (in MGF, mzML, mzXML, JSON, or

Use when you have raw spectral data from multiple complementary spectroscopic

Use when after removing precursor and noise peaks from an MsmsSpectrum

Use when you have loaded raw INADEQUATE NMR spectrum data and need to

Use when you have a Thermo Fisher Orbitrap .raw file and need to recover

Use when you have raw line-scan MSI data from any supported vendor (Agilent

Use when after submitting an LC-MS/MS fragmentation spectrum to the MSNovelist

Use when you have a GNPS DBResult file containing spectral library matches

Use when you have received chemical annotations from GNPS spectral library

Use when when you have downloaded a GNPS archive (GNPS1 or GNPS2 workflows)

Use when after MS2Deepscore has selected the top 2000 candidate spectra

Use when you have multiple mass spectral library files in different formats

Use when when migrating an existing file-based spectral library (stored

Use when you have one or more MS/MS query spectra (in mzML, mgf, msp,

Use when you have an experimental or public MS/MS spectrum (e.g., from

Use when after theoretical spectra have been generated for lipid–adduct

Use when when you have mass spectral libraries from multiple sources

Use when you have large spectral libraries (thousands to millions of

Use when when you have experimental UHPLC-HRMS/MS data targeting lipid