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CoreMS CoreMS Public

CoreMS is a comprehensive mass spectrometry software framework

Python 69 39
ftmsRanalysis ftmsRanalysis Public

R 34 12
PeakDecoder PeakDecoder Public

A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.

R 16 4
Pore2Chip Pore2Chip Public

A python package that takes XCT images of porous materials and generates representative digital twin micromodels

Python 14 5
PIML4PDE PIML4PDE Public

A python package for physics-informed machine learning for solving partial differential equations

13 4
pspecterlib pspecterlib Public

Proteomics R package for matching peptide fragments for both digested and intact proteomics

R 8 1

Repositories

Type Language Sort

BASALT-Schema Public
LinkML schema for EMSL scientific data across biogeochemical, biological, and environmental domains. Defines samples, provenance, activities, and analytical products as the canonical source of truth for the Analysis API and database models (formerly analysis-api-schema).

EMSL-Computing/BASALT-Schema's past year of commit activity

Python 2 0 0 2 Updated Aug 21, 2026
SIMPLE Public
Automated Workflow for Simulation of Proteins, Ligands, and Deep Eutectic Solvents for Rare Earth Element Systems

EMSL-Computing/SIMPLE's past year of commit activity

Python 0 BSD-2-Clause 0 0 0 Updated Aug 19, 2026
CoreMS Public
CoreMS is a comprehensive mass spectrometry software framework

EMSL-Computing/CoreMS's past year of commit activity

Python 69 BSD-2-Clause 39 0 0 Updated Aug 14, 2026
PSpecteR Public archive
The PSpecteR users manual can be accessed via the weblink below

EMSL-Computing/PSpecteR's past year of commit activity

HTML 3 1 0 1 Updated Jul 20, 2026
MetaMS Public

EMSL-Computing/MetaMS's past year of commit activity

Python 4 BSD-2-Clause 1 0 0 Updated Jul 13, 2026
INTEGRATOR Public
INTEGRATOR is a robust, multi-stage integrative modeling workflow designed to elucidate the architecture of large, flexible, and multi-subunit protein assemblies that are challenging for traditional structural methods.

EMSL-Computing/INTEGRATOR's past year of commit activity

Python 0 0 0 0 Updated Jul 8, 2026
MetaCycData Public archive

EMSL-Computing/MetaCycData's past year of commit activity

R 2 1 1 0 Updated Jun 30, 2026
dimpl Public archive

EMSL-Computing/dimpl's past year of commit activity

R 1 0 0 0 Updated Jun 30, 2026
grip-tomo Public
GRaph Identification of Proteins in TOMOgrams (GRIP-TOMO)

EMSL-Computing/grip-tomo's past year of commit activity

Python 4 BSD-2-Clause 3 0 0 Updated Jun 25, 2026
CoreMS-Orchestrator Public
CoreMS Orchestrator is an AI-augmented desktop application for automated processing, molecular formula assignment, and intelligent interpretation of Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometry data.

EMSL-Computing/CoreMS-Orchestrator's past year of commit activity

Python 1 0 0 0 Updated Jun 24, 2026