bryanhanson / ChemoSpecLinks
R functions for the chemometric analysis of spectra
☆61Updated 4 months ago
Alternatives and similar repositories for ChemoSpec
Users that are interested in ChemoSpec are comparing it to the libraries listed below
Sorting:
- Chemical Information from the Web☆175Updated last month
- R package for Multivariate Data Analysis☆38Updated last year
- Streamlining data processing and modeling for spectroscopy applications☆34Updated last year
- Parsers for chromatography data in R (HPLC-DAD/UV, GC-FID, MS)☆42Updated last month
- Various Cheminformatic, Curation and Mass Spectrometry Functions☆15Updated 4 years ago
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…☆30Updated 3 months ago
- Toolset for the reproducible analysis of chromatography data in R (HPLC-DAD/UV, GC-FID).☆22Updated 4 months ago
- Integrating R and the CDK☆44Updated last month
- Low level infrastructure to handle MS spectra☆43Updated 2 weeks ago
- US EPA's Toxicity Forecaster (ToxCast) Pipeline. More information on the ToxCast program available here: https://www.epa.gov/comptox-tool…☆41Updated 2 months ago
- Analyze, Process, Identify, and Share, Raman and (FT)IR Spectra☆32Updated last month
- Organic/biological mass spectrometry data analysis (development version).☆31Updated 8 years ago
- An R package is designed to perform all noncompartmental analysis (NCA) calculations for pharmacokinetic (PK) data.☆80Updated last month
- US EPA's Toxicity Reference Database (ToxRefDB)☆25Updated 4 months ago
- These workshops and tutorials provide use cases and examples for mass spectrometry data handling and analysis using the Spectra Bioconduc…☆21Updated last year
- R package for fitting kinetic models with one or more state variables to chemical degradation data☆12Updated last month
- OpenBabel wrapper package for R☆10Updated 5 months ago
- R package accompanying the second edition of "Chemometrics with R", Springer☆15Updated 5 years ago
- Cheminformatics Toolkit for R☆16Updated 4 months ago
- R-based access to Mass-Spectrometry data☆24Updated 3 months ago
- Simulate PK-PD models defined as ODE systems☆44Updated 3 weeks ago
- Compile Mass Spectral Libraries from Various Sources☆17Updated last year
- Shortcode to embed proteins and trajectories with Mol*☆50Updated last year
- PK-Sim® is a comprehensive software tool for whole-body physiologically based pharmacokinetic modeling☆145Updated this week
- R Interface to the ClassyFire REST API☆11Updated 10 months ago
- data processing for MS-based metabolomics☆15Updated last year
- Create .mzML files through the R Console☆12Updated 4 months ago
- A Tool for automated Optimization of XCMS Parameters☆34Updated 3 years ago
- Interactive software to analyze and browse mass spectrometry data☆21Updated 6 months ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Updated last year