Integrated Omics for MEtabolomics and Genomics Annotation

spec2vec

Word2Vec based similarity measure of mass spectrometry data.

ms2query

MS2Query - machine learning assisted library querying of MS/MS spectra

spec2vec_gnps_data_analysis

Analysis and benchmarking of mass spectra similarity measures using gnps data set.

paired-data-form

Linking mas spectra and genomic information to discover new chemistry

mass-spectral-embeddings-visualization

ms2lda-notebooks

Notebooks that use ms2lda

bigfam

Biosynthetic Gene Cluster Families Database

spec2vec_gcms_data_analysis

Notebook for the analysis of spectra in GCMS samples

special-substructure-search

Code, scripts, and molecular structure databases for substructure search in specialised molecules

zenodo-upload

JS package to create a new version of a Zenodo upload with a file

ms2ldaviewer

Browser only based viewer for ms2lda results

npdtools

Natural Product Discovery tools -- a toolkit containing various pipelines for in silico analysis of natural product mass spectrometry data

Spec2Vec_prototyping

Vector representation of mass spectral data (e.g. MS-MS) and spectral similarity measure.

improve_library_matching

Apply machine-learning to improve mass spectra based library matching

IOMEGA_Multiomics_JSON_Manipulation

molDiscovery

motif_annotation

Annotate ms2lda motifs using MAGMa

ms2ldaviz

ms2query-app

Web App to match and analyse large MS/MS datasets

NPThesis