Claude Skills by HolobiomicsLab

Use when when you have paired tandem MS spectra and corresponding molecular

Use when you have a set of chemical compounds represented as InChI or

Use when when you have annotated chemical structures (SMILES or InChI

Use when you have received a JSON response from the CSI:FingerID web

Use when you have tandem MS/MS spectra paired with known molecular structures

Use when when you have labeled mass-spectrometry spectral data (precursor

Use when when evaluating how well mass spectral similarity scores correlate

Use when when ingesting raw chemical structure data from multiple external

Use when you have a calibrated FT-ICR transient (ESI_NEG or similar ionization

'Use when you have acquired MS/MS spectra (in MGF format with required

Use when you have user-specified lipid class constraints (e.

Use when processing tandem MS/MS libraries in mgf format (such as GNPS)

Use when when you need to constrain a large metabolite database to a

Use when after molecular formula assignment has been completed on detected

Use when when you have grouped features consolidated into empirical compounds

Use when you have detected peaks from untargeted LC/HRMS analysis (via

Use when you have received a formula-assigned FT-ICR MS dataset (CSV

Use when you have a query MS/MS spectrum with a SMILES string and adduct

Use when you have MS/MS fragmentation spectra (from Orbitrap or Q-TOF

Use when you have 1D ¹H or ¹³C NMR spectra from an unknown organic compound

Use when you have filtered FT-ICR MS peak data with valid molecular formula

Use when immediately after formula assignment from raw FT-ICR MS peak

Use when you need to represent, validate, and manipulate molecular compositions

Use when you have a recalibrated FT-ICR mass spectrum (Bruker .d format

Use when when you have a feature list from HRMS data with molecular formula

Use when when you have a feature list from HRMS with tentatively assigned

Use when when you have encoded spectral features (from a CNN featurizer

Use when you have an experimental tandem mass spectrum (collision energy

Use when when you have an experimental tandem mass spectrum (m/z peaks

Use when when you have a molecular structure in XYZ or similar coordinate

Use when after RDKit has generated multiple conformations for a molecule

Use when you have generated multiple 3D conformers (e.g., from RDKit's

Use when you have raw SMILES strings from a chemical database (e.g.,

Use when when you have parsed molecular structures (SMILES or SDF) and

Use when when you have a training dataset of NMR spectra-derived molecular

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

Use when you have an in-house collection of liquid chromatography spectra

Use when when you have a collection of molecular structures (as InChI

Use when when you have molecular structure data (SMILES or molecular

Use when when you have molecular structures (SMILES or chemical graphs)

Use when you have molecular identifiers (SMILES strings or molecular

Use when during MSP, MGF, JSON, or CSV file parsing when standardizing

Use when when you have (1) a candidate foundation model or pre-trained

Use when you have a GNPS mass spectral molecular network (classical or

Use when you have a GNPS mass spectral molecular network (in .graphml

Use when after generating candidate transformed structures from biotransformation

Use when you have untargeted metabolomics data (e.g., LC-MS/MS spectra)

Use when when you have both (1) a molecular network graph from GNPS with

Use when after completing dereplication and cosine similarity clustering

Use when you have a GNPS-generated classical or feature-based molecular