xieguigang/mzkit

Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.

Language: Visual Basic .NET - Size: 507 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 60 - Forks: 17

fullscreen-triangle/lavoisier

High performance computing solution for mass-spectrometry based metabolomics data analysis pipeline that combines traditional numerical methods with advanced computer vision methods for high volume data using AI-driven metacognitive orchestration layers

Language: HTML - Size: 100 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 0 - Forks: 0

MateuszFido/LC-Inspector

Free, local and open source software for preprocessing, analyzing, and annotating LC-MS data.

Language: Python - Size: 27.3 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 3 - Forks: 0

workflow4metabolomics/workflow4metabolomics

Workflow4Metabolomics meta repository

Language: HTML - Size: 12.6 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 10 - Forks: 4

kopeckylukas/py-mamsi

The Multi-assay Mass Spectrometry Integration Project

Language: Python - Size: 1.58 MB - Last synced at: 28 days ago - Pushed at: about 2 months ago - Stars: 5 - Forks: 0

stanstrup/QC4Metabolomics

QC systems for metabolomics studies

Language: R - Size: 351 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 10 - Forks: 0

computational-metabolomics/beamspy

BEAMSpy - Birmingham mEtabolite Annotation for Mass Spectrometry (Python Package)

Language: Python - Size: 76.7 MB - Last synced at: 14 days ago - Pushed at: about 2 years ago - Stars: 18 - Forks: 5

computational-metabolomics/struct

R/Bioconductor package - STRUCT: STatistics in R Using Class Templates

Language: R - Size: 1.19 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 5 - Forks: 0

computational-metabolomics/msPurity

R-package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics

Language: HTML - Size: 12.8 MB - Last synced at: 29 days ago - Pushed at: about 1 year ago - Stars: 16 - Forks: 4

ethanbass/mzinspectr

Load and analyze MS-DIAL alignment files in R for analysis of mass spectrometry data.

Language: R - Size: 180 KB - Last synced at: 3 months ago - Pushed at: 8 months ago - Stars: 4 - Forks: 0

CNIC-Proteomics/TurboPutative-web

Language: HTML - Size: 298 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

computational-metabolomics/structToolbox

R/Bioconductor package - STRUCT (STatistics in R Using Class Templates) Toolbox

Language: R - Size: 30.4 MB - Last synced at: 29 days ago - Pushed at: about 1 month ago - Stars: 10 - Forks: 4

MolecularCartography/OptimusViewer

An app for visualizing LC-MS features detected with Optimus workflow

Language: JavaScript - Size: 92.2 MB - Last synced at: 2 months ago - Pushed at: about 8 years ago - Stars: 5 - Forks: 3

computational-metabolomics/mspurity-galaxy

Galaxy tools for msPurity package: includes precursor ion purity calculations and spectral matching

Language: R - Size: 83.1 MB - Last synced at: 7 months ago - Pushed at: 10 months ago - Stars: 3 - Forks: 6

Lacterd/HeuSMA

A Heuristic Strategy for Metabolomics Analysis based on multiple chromatographic gradients to enhance metabolite coverage in untargeted metabolomics analysis.

Language: Python - Size: 655 KB - Last synced at: 10 months ago - Pushed at: 11 months ago - Stars: 1 - Forks: 0

computational-metabolomics/metabolomicsWorkbenchR

R/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API

Language: R - Size: 5.03 MB - Last synced at: 8 months ago - Pushed at: 12 months ago - Stars: 9 - Forks: 1

jorainer/xcmsTutorials

Tutorials and workshops describing LC-MS(/MS) data pre-processing and analysis using the xcms Bioconductor package

Language: TeX - Size: 33.2 MB - Last synced at: 3 months ago - Pushed at: 11 months ago - Stars: 5 - Forks: 1

sajfb/Isotopic-Profile-Deconvolution-Chromatogram-IPDC-algorithm

The IPDC algorithm was developed to screen for a wide variety of organic compounds in high-resolution mass spectrometry (HRMS) data acquired from instruments with resolution power as low as 22 000 fwhm.

Language: MATLAB - Size: 993 KB - Last synced at: 4 months ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0

rformassspectrometry/metaRbolomics-book

The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.

Language: TeX - Size: 82.7 MB - Last synced at: 2 months ago - Pushed at: over 4 years ago - Stars: 33 - Forks: 10

AutoFlowResearch/SmartPeak

Fast and Accurate CE-, GC- and LC-MS(/MS) Data Processing

Language: C++ - Size: 203 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 39 - Forks: 13

jbellamycarter/pepfoot

PepFoot: a user friendly GUI for protein footprinting analysis

Language: Python - Size: 3.06 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 2

computational-metabolomics/structReport

R/Bioconductor package - STRUCT report

Language: R - Size: 44.9 KB - Last synced at: 8 months ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

BioDeep/metabolomics-report-standards

Metabolomics Feature Identification Report Industry Standards from BioNovoGene Corporation

Size: 25.9 MB - Last synced at: about 1 year ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 1

computational-metabolomics/sbcms 📦

:warning: :no_entry_sign: [DEPRECATED] see README for more details.

Language: HTML - Size: 2.5 MB - Last synced at: 8 months ago - Pushed at: about 4 years ago - Stars: 1 - Forks: 1

computational-metabolomics/beamspy-galaxy

Galaxy tools for BEAMSpy: Birmingham mEtabolite Annotation for Mass SpectroMetry (Python Package)

Language: Python - Size: 1.1 MB - Last synced at: 2 months ago - Pushed at: about 3 years ago - Stars: 2 - Forks: 2

computational-metabolomics/pmp

R/Bioconductor package - Peak Matrix Processing and signal batch correction for metabolomics data sets

Language: R - Size: 3.7 MB - Last synced at: 8 months ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 1

JamesJeffryes/taxaspec

Acquire & filter mass spectral libraries based on sample taxonomy

Language: Python - Size: 63.3 MB - Last synced at: 1 day ago - Pushed at: about 8 years ago - Stars: 1 - Forks: 0

workflow4metabolomics/camera.archive 📦

🚫 move to https://github.com/workflow4metabolomics/tools-metabolomics

Language: R - Size: 94.7 MB - Last synced at: about 1 year ago - Pushed at: almost 6 years ago - Stars: 1 - Forks: 1

MolecularCartography/Optimus

Workflow for LC-MS feature analysis and spatial mapping

Language: Python - Size: 118 MB - Last synced at: 2 months ago - Pushed at: almost 7 years ago - Stars: 19 - Forks: 12

Waddlessss/metabengine

Ion-identity-informed metabolomics data processing

Language: Python - Size: 1.91 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 1

ybinjun/CRISP-DIA

CRISP-DIA is a software for liquid chromatography-tandem mass spectrometry (LC-MS/MS) based proteomics data processing, which enables accurate and reliable quantification for data-independent acquisition (DIA) proteomics.

Size: 75.1 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

SysMedOs/StarCats

epilipidomics tools for Lipostar 2 developed by Team SysMedOs

Size: 98.6 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 0

novak-jiri/cyclobranch

A tool for mass spectrometry data analysis.

Language: C++ - Size: 5.27 MB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 7 - Forks: 3

ElucidataInc/ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.

Language: C++ - Size: 643 MB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 84 - Forks: 48

mjr129/metaboclust

█ 𝐓𝐇𝐈𝐒 𝐈𝐒 𝐀 𝐌𝐈𝐑𝐑𝐎𝐑 𝐎𝐅 𝐓𝐇𝐄 𝐒𝐀𝐌𝐄 𝐑𝐄𝐏𝐎𝐒𝐈𝐓𝐎𝐑𝐘 𝐎𝐍 𝐁𝐈𝐓𝐁𝐔𝐂𝐊𝐄𝐓 – 𝐓𝐇𝐈𝐒 𝐏𝐀𝐆𝐄 𝐈𝐒 𝐍𝐎𝐓 𝐌𝐎𝐍𝐈𝐓𝐎𝐑𝐄𝐃 – 𝐏𝐋𝐄𝐀𝐒𝐄 𝐒𝐄𝐄 𝐓𝐇𝐄 𝐁𝐈𝐓𝐁𝐔𝐂𝐊𝐄𝐓 𝐏𝐀𝐆𝐄 𝐅𝐎𝐑 𝐓𝐇𝐄 𝐋𝐀𝐓𝐄𝐒𝐓 𝐃𝐄𝐓𝐀𝐈𝐋𝐒

Language: C# - Size: 7.95 MB - Last synced at: over 1 year ago - Pushed at: over 7 years ago - Stars: 3 - Forks: 2

SLINGhub/StratiRandom

R script and Shiny app to perform stratified randomisation

Language: R - Size: 95.7 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0

zmzhang/pymass

Package for analyzing MS with Python

Language: C - Size: 133 KB - Last synced at: almost 2 years ago - Pushed at: over 7 years ago - Stars: 9 - Forks: 5

YonghuiDong/Miso

R package for Multi-isotope Labeling for Metabolomics Analysis

Language: R - Size: 6.4 MB - Last synced at: almost 2 years ago - Pushed at: almost 6 years ago - Stars: 1 - Forks: 1

LizzyParkerPannell/Untargeted_metabolomics_workflow

Collaborative workflow for untargeted metabolomics data processing and analysis using open-source tools. https://doi.org/10.3390/metabo13040463

Language: R - Size: 67.9 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 4 - Forks: 3

chhh/batmass

Mass spectrometry data visualization

Language: Java - Size: 53.2 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 34 - Forks: 8

YogiOnBioinformatics/Computational-Drug-Discovery-Internship-at-Merck

Description of work done at Merck pharmaceutical company in the summer of 2018 as a Computational Drug Discovery Intern at West Point, PA. Information excludes all proprietary information belonging to Merck & Co.

Language: Python - Size: 293 KB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 2

yufongpeng/BloodVolumePCIIS.jl

PCIIS data on DBS sample for volume detection

Language: Julia - Size: 380 KB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

Noldyman/chemprove

Website with utilities for organic chemists.

Language: TypeScript - Size: 2 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1

hcji/AutoMS

Deep Denoising Autoencoder-assisted Continuous Scoring of Peak Quality in High-Resolution LC−MS Data

Language: Jupyter Notebook - Size: 23.3 MB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 1

ajgiuliani/MSj.jl

A mass spectrometry package for Julia

Language: Julia - Size: 9.07 MB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 0

Khrameeva-Lab/lipidomics_analysis_2021 📦

The Hitchhiker’s Guide to untargeted lipidomics analysis: Practical guidelines

Language: R - Size: 2.95 MB - Last synced at: over 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1

chhh/MSFTBX

MS File ToolBox - tools for parsing some mass-spectrometry related file formats (mzML, mzXML, pep.xml, prot.xml, etc.)

Language: Java - Size: 49.4 MB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 11 - Forks: 4

SysMedOs/lipidhunter

LipidHunter is capable to perform bottom up identification of lipids from LC-MS/MS and shotgun lipidomics data by resembling a workflow of manual spectra annotation. LipidHunter generates interactive HTML output with its unique six-panel-image, which provides an easy way to review, store, and share the identification results.

Language: Python - Size: 32.6 MB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 7 - Forks: 6

CNIC-Proteomics/TurboPutative

Application for the handling and simplification of putative annotations in untargeted metabolomics analysis based on LC/ESI-MS

Language: Python - Size: 113 MB - Last synced at: over 2 years ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 0

margotbligh/Dulce

R package for annotation of glycans in MS1 and MS2 data

Language: R - Size: 62.5 KB - Last synced at: over 2 years ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 0

SysMedOs/AdipoAtlasScripts

Python & R scripts collection for AdipoAtlas project

Language: Python - Size: 14.9 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 0

lauzikaite/massFlowR

Real-time/post-acquisition untargeted LC-MS pre-processing

Language: R - Size: 31.5 MB - Last synced at: 4 months ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 1

gabrielctn/phnmnl_IPO_workflow

Optimize XCMS analytical parameters by running IPO workflow (Peak picking + Retention time correction and grouping optimization) on Metabolights studies within the PhenoMeNal EU project.

Language: R - Size: 261 MB - Last synced at: over 2 years ago - Pushed at: about 7 years ago - Stars: 0 - Forks: 0

alexandrovteam/MassFuser

Size: 66.4 KB - Last synced at: about 1 year ago - Pushed at: almost 8 years ago - Stars: 2 - Forks: 2

workflow4metabolomics/probmetab

ProbMetab For Galaxy

Language: R - Size: 14.1 MB - Last synced at: about 1 year ago - Pushed at: about 6 years ago - Stars: 0 - Forks: 0

alexandrovteam/MRMConvert

Workflow for generating regular LC-MS data from the ones acquired in MRM mode

Size: 22.5 KB - Last synced at: about 1 year ago - Pushed at: about 8 years ago - Stars: 0 - Forks: 0