gc-ms 开源项目推荐（32 个）

xieguigang /mzkit

用于处理 NMR、MALDI MSI、MALDI 单细胞、拉曼光谱、LC-MS 和 GC-MS 原始数据、化学信息学数据分析及数据可视化的数据工具包。

AutoFlowResearch /SmartPeak

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

zmzhang /pymass

Package for analyzing MS with Python

kkpsiren /vesi

Supervised GC-MS learning from raw data https://doi.org/10.1016/j.acax.2019.100005.

RECETOX /RIAssigner

RIAssigner is a python tool for retention index (RI) computation for GC-MS data.

jwist /coffee

Datasets of metabolic profiles of coffees from different species and origin

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

RECETOX /ei_spectra_predictions

This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".

acinostroza /TargetSearch

R package for the analysis of GC-MS metabolite profiling data. This git repository mirrors the TargetSearch git repository on bioconductor.

ethanbass /mzinspectr

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

DExSI /DExSI

DExSI: Data Extraction for Stable Isotope-labelled metabolites

goho12193415-a11y /gcms-pipeline

Automated GC-MS data processing pipeline — cross-instrument (Thermo .RAW/.mzML, Shimadzu .qgd), NIST library search, per-sample RI calibration, and MS+RI dual-evidence review triage.

JoseRaulBS /HighResMS

High Resolution Software for Mass Spectrometry

AnnafCouto /PipMet

Repository for PipMet package

gsioeo /agilent-d-toolkit

Linux-native Agilent MassHunter GC/MS .d reader in pure Python — indexed mzML export, TIC/EIC, MRM transition search and same-batch calibration quantification, optional MassQL bridge and per-scan cross-reader validation.

scisciuro /shimadzu-qgd2csv

A Python script to convert Shimadzu GC-MS .qgd files into .csv files for further processing. Provides TIC as well as TIC and individual m/z data.

FrancisCrickInstitute /pMANIC

Desktop application for GC-MS isotopologue analysis with natural isotope abundance correction. Python, PySide6.

Shunyang2018 /EICI

GC methane chemical ionization + QTOF to recover molecular ions for unknown compounds and assign elemental formulas automatically: 86% of 367 derivatized standards, and a previously unreported [M+TMS]+ rearrangement adduct. Metabolites 2023.

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.

Arashka-Ch /essential-oil-chemometrics

Enterprise XAI dashboard and LIMS platform for GC-MS botanical fingerprinting, featuring PCA Biplots, automated PDF CoAs, and Explainable QC.