tima - Taxonomically Informed Metabolite Annotation
TIMA provides a reproducible workflow for taxonomically informed metabolite annotation from feature tables, MS/MS spectra, and optional external resources such as SIRIUS and GNPS outputs. It combines mass, spectral, taxonomic, and structural evidence into a transparent scoring framework that can be inspected step-by-step. The package targets metabolomics practitioners who need configurable, scriptable, and documented annotation pipelines for research and production settings.
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metaboliteannotationchemotaxonomyscoringsystemnaturalproductscomputationalmetabolomicstaxonomicdistancespecializedmetabolomelc-msmsmetabolite-annotationmetabolomicsnatural-productsscoring-systemspecialized-metabolometaxonomyquarto
6.92 score 16 stars 2 dependents 44 scripts
cascade - Contextualizing untargeted Annotation with Semi-quantitative Charged Aerosol Detection for pertinent characterization of natural Extracts
This package provides the infrastructure to perform Automated Composition Assessment of Natural Extracts.
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metaboliteannotationchargedaerosoldetectorsemiquantitativenaturalproductscomputationalmetabolomicsspecializedmetabolomecharged-aerosol-detectorchemical-compositionlc-msmsmetabolite-annotationmetabolomicsnatural-extractsnatural-productsquarto
6.33 score 4 stars 1 dependents 61 scripts
SpectraToQueries - Spectra to queries
SpectraToQueries provides the infrastructure to translate spectra to queries.
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knowledgeextractionspectralinformationqueryingsystemknowledge-extractionmonoterpene-indole-alkaloidsquerying-systemspectral-informationspectral-librarytandem-ms
3.43 score 2 stars
CentroidR - CentroidR
CentroidR provides the infrastructure to centroid profile spectra.
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centroidingspectracentroidmass-spectramass-spectrometry
3.16 score
sapid - A Strategy to Analyze Plant Extracts Taste In Depth
This package provides the infrastructure to implement a Strategy to Analyze Plant Extracts Taste In Depth.
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computationalmetabolomicsnaturalextractstastelc-msmsmetabolomicsnatural-extracts
3.15 score