Compile Mass Spectral Libraries from Various Sources
☆18May 3, 2024Updated 2 years ago
Alternatives and similar repositories for mspcompiler
Users that are interested in mspcompiler are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Organic/biological mass spectrometry data analysis (development version).☆33Jan 27, 2026Updated 3 months ago
- ☆30Feb 9, 2024Updated 2 years ago
- The MFAssignR package was designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurem…☆27Aug 12, 2024Updated last year
- On-instrument and post-acquisition targeted feature extraction☆13Apr 24, 2026Updated last month
- PFAScreen is an open-source Python based non-target screening software tool to prioritize potential PFAS features in raw data from LC- o…☆15Apr 9, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆28Nov 30, 2023Updated 2 years ago
- 5-day workshop on Metabolomics and Data Analysis☆18Sep 1, 2019Updated 6 years ago
- Spectral entropy for mass spectrometry data.☆37Apr 6, 2026Updated last month
- Guide to processing raw LCMS metabolomic and lipidomic data using MS-DIAL, followed by data pre-processing and secondary annotation (of m…☆24Feb 5, 2024Updated 2 years ago
- Mass spectral library manager☆13Apr 9, 2020Updated 6 years ago
- MetEx is a tool to extract and annotate metabolites from liquid chromatography–mass spectrometry data.☆18Nov 14, 2023Updated 2 years ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 9 months ago
- Convert MSP files into a database☆10May 4, 2021Updated 5 years ago
- Waters2mzML converts & subsequently annotates Waters .raw MSn data (both MSe & DDA) into functional .mzML files. Obtained .mzML files can…☆19Aug 17, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated 4 months ago
- Metabolome Annotation Workflow☆26Oct 31, 2025Updated 6 months ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆23May 19, 2026Updated last week
- GC/LC-MS data analysis for environmental science☆17Apr 9, 2026Updated last month
- Data hub and data tool repository related to the NIST PFAS Program.☆12Sep 26, 2024Updated last year
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- Code associated with the manuscript: Deep Neural Networks for Classification of LC-MS Spectral Peaks☆14Jan 11, 2021Updated 5 years ago
- Toolkit for untargeted metabolomics profiling☆13Aug 25, 2025Updated 9 months ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆26Jan 25, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Workflow solutions for mass-spectrometry based non-target analysis.☆75Updated this week
- Integrating R and the CDK☆44Nov 30, 2025Updated 5 months ago
- ☆12Jul 10, 2022Updated 3 years ago
- Playground for experiments on the official http://bioconductor.org/packages/devel/bioc/html/RMassBank.html☆13Nov 30, 2025Updated 5 months ago
- mz.unity is an R package for detecting and exploring complex relationships in accurate-mass mass spectrometry data☆14Apr 9, 2016Updated 10 years ago
- Official repository of open data MassBank records, with released versions also available from https://doi.org/10.5281/zenodo.3378723☆114Updated this week
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆20Jan 24, 2024Updated 2 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Mar 21, 2024Updated 2 years ago
- ☆39Mar 16, 2026Updated 2 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- The Database Infrastructure for Mass Spectrometry (DIMSpec) project☆26Jun 27, 2025Updated 10 months ago
- Bottom-up MS/MS interrogation & Experiment-specific global annotation☆31Dec 19, 2024Updated last year
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- All the source code of MetDNA.☆20Mar 1, 2022Updated 4 years ago
- C# Mass Spectrometry Library☆40Jun 14, 2022Updated 3 years ago
- An R library for estimating causal effects☆12Apr 25, 2025Updated last year
- A repository for physico-chemical data extracted from the NIST Chemistry WebBook☆18Updated this week