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

6.79 score 16 stars 2 dependents 33 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

6.15 score 3 stars 1 dependents 58 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

3.36 score 2 stars

CentroidR - CentroidR

CentroidR provides the infrastructure to centroid profile spectra.

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centroidingspectracentroidmass-spectramass-spectrometry

3.11 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

3.08 score