spectral-library

mzSpecLib: A standard format to exchange/distribute spectral libraries

resemble is an R package for similarity-based modelling and local learning in spectroscopy. It provides tools for dissimilarity computation, nearest-neighbour search, memory-based learning, and spectral library optimisation (methods designed for large, heterogeneous spectral datasets where global models underperform)

High quality in silico spectral library generation for data-independent acquisition proteomics

Mistle is a fast spectral search engine. It uses a fragment-indexing technique and SIMD intrinsics to match experimental MS2 spectra to large spectral libraries at a high performance.

Deploys multiple Spectronaut searches to the High-Performance Cluster (HPC) nodes using batch schedulers

Generate a DIA hybrid spectral library combining an initial DIA library and a targeted virtual library for DIA data processing.

A package for MSMS spectral library prediction models from the field of (phospho-)proteomics, intended to facilitate the testing and comparison of different neural network architectures and existing models.

Repository to translate spectra to queries

Hyperspectral analysis of PRISMA imagery and FieldSpec spectra for soil and water characterization in riverbank sites along the Juruá and Purus rivers, Brazilian Amazon

Extract the identified peptides and proteins from spectral library search of DIA proteomic data in Skyline

A Python script to convert the spectral library in BLIB format (.blib) from either Skyline or BiblioSpec to readable library format (OpenSwath or Spectronaut libraries)

Extracts the features of peptide spectral library for better understanding and its efficient usage in DIA database search

Rescoring of Spectronaut Crosslinking Results with Mokapot.

Annotation de petites molécules par spectres MS/MS (RDKit, cosine, modified cosine, entropie spectrale) et évaluation rigoureuse sur MassBank : CLI, rapport HTML, dashboard Streamlit.

Desktop tool for GC-MS labs: peak-by-peak comparison of samples against a reference standard, NMF deconvolution, spectral library search with retention index. C# / .NET 8, Thermo .raw + mzML.

Chemical labeling-based filtering for selecting confidently N-terminal biotinylated precursors in Spectronaut and MSFragger spectral libraries.

FragPipe-SpecLib: Simple library generation for FragPipe

Generate a spectral library for Spectronaut from MS Annika results.