Claude Skills by HolobiomicsLab

Use when you have received or downloaded an SDF-formatted compound database

Use when when you have .msp mass spectrometry metadata containing chemical

Use when you have translated or raw SMILES strings from a chemical structure

Use when you need to export a stored chemical structure (sequence or

Use when you have a set of query chemical compounds (as SMILES, names,

Use when you have a mass spectral library (EI or MS2 format) loaded into

Use when when you have raw molecular structures in SMILES or SDF format

Use when you have a CSV or EXCEL file containing molecular descriptors

Use when when you have access to source code or algorithmic documentation

Use when applied immediately after loading raw SMILES strings from external

Use when after compound database dereplication with SIRIUS or MetFrag

Use when you have a collection of chemical compounds (identified by name,

Use when after computing all pairwise mass differences from MS imaging

Use when you have a histogram of mass differences (from pairwise comparisons

'Use when you have: (1) a set of starting compounds in SMILES format;

Use when after identifying query chemicals from GC-MS data (via Match.

Use when when you have enumerated a large pool of candidate chemical

Use when when you have natural product structures in SMILES, InChI, or

Use when you have a list of identified or suspected chemical compound

Use when you have a list of query chemicals (compound names or SMILES)

'Use when you have a chemical substrate and need to predict its biotransformation

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

Use when when you have access to the source code of a chemo-informatics

Use when you have a formula-assigned FT-ICR MS dataset (CSV or tab-delimited

Use when when you have sum-normalized peak-abundance matrices from FT-ICR

Use when when your DDA-mode LC-MS/MS data exhibits chimeric spectra patterns

Use when you have acquired LC-MS/MS data in Data-Dependent Acquisition

Use when you have baseline-corrected and smoothed 2D-TIC chromatogram

'Use when when you need to simulate LC-MS/MS data for fragmentation strategy

Use when raw NetCDF-format GCxGC-MS chromatograms exhibit steady or increasing

Use when you have raw or folded 2D-TIC chromatogram data (typically imported

Use when you have sqMass files containing pre-extracted transition group

Use when you have raw GCxGC-MS chromatogram data in NetCDF (CDF) format

Use when when you have loaded a TransitionGroup (extracted ion chromatogram

Use when you have multiple LC-MS samples in mzML or mzXML format with

Use when you have mass spectrometry data loaded as a Pandas DataFrame

Use when you have mass spectrometry data loaded as a pandas DataFrame

Use when after importing mass spectrometry data in .raw, .d, or mzXML

Use when after chromatographic peak detection (e.g. centWave) has been

Use when when processing a cohort of centroided mzML LC-MS files with

Use when you have extracted ion chromatogram (EIC) candidate data from

Use when after feature detection when you have a feature table with m/z,

Use when when ingesting raw mass spectrometry data from multiple instrument

Use when after parsing a centroid mzML file into (m/z, scan_number, intensity)

Use when after peak detection has been completed and a feature table

Use when you have centroided mzML files from LC- or GC-HRMS instruments

Use when after performing retention-time-based grouping on LC-MS data

'Use when you have experimental RT measurements from a source chromatographic

Use when you have retention time predictions from a source chromatographic

Use when after running XCMS-based alignment on LC-MS datasets with hundreds