EMSL Computing

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23 repositories

PSpecteR
Public
The PSpecteR users manual can be accessed via the weblink below
HTML
•1•3•0•0•Updated Sep 16, 2025Sep 16, 2025
isoforma-lib
Public
R package for the relative quantitation of proteoforms with MS2 fragmentation patterns
R
•
BSD 2-Clause "Simplified" License
•0•3•1•0•Updated Sep 16, 2025Sep 16, 2025
grip-tomo
Public
docs: https://grip-tomo.readthedocs.io/en/latest/
python
Python
•
BSD 2-Clause "Simplified" License
•3•3•0•0•Updated Sep 15, 2025Sep 15, 2025
MetaMS
Public
Python
•
BSD 2-Clause "Simplified" License
•1•3•0•0•Updated Sep 12, 2025Sep 12, 2025
CoreMS
Public
CoreMS is a comprehensive mass spectrometry software framework
data-analysis metabolomics mass-spectrometry dissolved-organic-matter metabolomics-pipeline molecular-search molecular-formulae-assignment molecular-database complex-mixture natural-organic-matter
Python
•
BSD 2-Clause "Simplified" License
•37•59•0•2•Updated Sep 12, 2025Sep 12, 2025
EnviroMS
Public
EnviroMS is a software for natural organic matter data processing and annotation
Python
•
BSD 2-Clause "Simplified" License
•3•4•0•0•Updated Sep 2, 2025Sep 2, 2025
Pore2Chip
Public
A python package that takes XCT images of porous materials and generates representative digital twin micromodels
python flow machine-learning lab data-visualization scientific-visualization neural-networks data-analysis soil porous-media
Python
•
MIT License
•3•9•1•0•Updated Aug 29, 2025Aug 29, 2025
Chip2Flow
Public
A python package that takes multimodal experimental data to calibrate, simulate, and understand soil carbon cycling
0•1•0•0•Updated Jun 17, 2025Jun 17, 2025
ftmsRanalysis
Public
R
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Other
•10•31•2•2•Updated Jun 10, 2025Jun 10, 2025
FREDA
Public
HTML
•1•3•3•2•Updated Jun 10, 2025Jun 10, 2025
PIML4PDE
Public
A python package for physics-informed machine learning for solving partial differential equations
python machine-learning neural-networks data-analysis wave-equation multi-physics diffusion-equation porous-media darcy-flow
Other
•4•12•0•0•Updated Feb 12, 2025Feb 12, 2025
mapDataAccess-lib
Public
R
•0•0•0•0•Updated Aug 6, 2024Aug 6, 2024
CCSz-demo
Public
Python and R scripts with examples demonstrating the conversion of IM-MS raw data to CCS/z space.
mass-spectrometry ccs ion-mobility-spectrometry mza pnnl-preprocessor
Python
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BSD 2-Clause "Simplified" License
•0•1•0•0•Updated Mar 27, 2024Mar 27, 2024
nmRanalysis
Public
R
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Other
•2•4•0•1•Updated Jan 24, 2024Jan 24, 2024
pspecterlib
Public
Proteomics R package for matching peptide fragments for both digested and intact proteomics
R
•
BSD 2-Clause "Simplified" License
•1•8•1•0•Updated Jan 2, 2024Jan 2, 2024
IsoForma-paper
Public
HTML
•0•0•1•0•Updated Oct 19, 2023Oct 19, 2023
CoreMS-AutoUpload
Public
Instrument deployed Auto Uploader integrated with CoreMS-Portal.
Python
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BSD 2-Clause "Simplified" License
•0•1•0•0•Updated May 1, 2023May 1, 2023
PeakDecoder
Public
A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.
metabolomics mass-spectrometry false-discovery-rate ion-mobility-spectrometry data-independent-acquisition machine-learning
R
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BSD 2-Clause "Simplified" License
•4•16•0•0•Updated Apr 25, 2023Apr 25, 2023
Day3-EMSL-SummerSchool-2022
Public
Jupyter Notebook
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BSD 2-Clause "Simplified" License
•1•4•0•0•Updated Jul 18, 2022Jul 18, 2022
CoreMS-Portal
Public
JavaScript
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BSD 2-Clause "Simplified" License
•0•7•0•0•Updated Jul 13, 2022Jul 13, 2022
RBD-intact-peak-analysis
Public
R
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BSD 2-Clause "Simplified" License
•0•0•0•0•Updated Jul 1, 2022Jul 1, 2022
MetaCycData
Public
R
•1•2•0•0•Updated Oct 11, 2021Oct 11, 2021
dimpl
Public
R
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Other
•0•1•0•0•Updated Jul 13, 2020Jul 13, 2020