WBS-TW's repositories
arcMS
Mass spectrometry data converter from UNIFI to Parquet and HDF5 formats
Book_NTA-HRMS
Book on nontarget and suspect screening using HRMS
CompoundDb
Creating and using (chemical) compound databases
Course_R_for_environ_chem_data_analysis
PhD course in R4ECDA
CPquant
Interactive quantification of CPs using R Shiny
DeepResolution2
Deep-Learning-Based Multivariate Curve Resolution 2.0
enviPat
Isotope fine structure calculation - R package
enviPick
Peak picking in LC-HRMS data - R package
erah-devel
eRah development version. For downloads, please use CRAN
HRMS-SSANTA
Bookdown
metabolome-lipidome-MSDIAL
Guide to processing raw LCMS metabolomic and lipidomic data using MS-DIAL, followed by data pre-processing and secondary annotation (of metabolites) in R.
ms-pred
Predicting tandem mass spectra from molecules
msdial-linux-tutorial
The tutorial for running MS-DIAL on Linux cluster
MSMetaEnhancer
Tool for mass spectra metadata annotation.
nontarget
Isotope & adduct peak grouping, homologue series detection - R package
Oligomer-Finder
Oligomer-Finder is a program for seed molecule guided oligomers screened and annotation for MS/MS data.
PeakDecoder
A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.
RawFileReader
From the article: A guide to precise measurements of isotope abundance by ESI-Orbitrap MS
SigmaCCS
Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification
subformula_graph
A loose collection of modules which can read mass spectral data (EI-MS or MS/MS), produce a ranked list of formula annotations using the parent subformula graph (PSG) method, and then for every (possible) mass peak in the mass spectrum, visualise the annotated mass spectrum as a 2 dimensional fragment plot.
TESTquartoWEBSITE
testing quarto webpage
toxpiR
toxpiR R package for the Toxicological Priority Index (ToxPi) algorithm.
Website_CPSAs_human_exposure
Website for the CPSAs project
WW_Batch_Correction
Scripts used in processing nontarget dataset for "Batch correction methods for nontarget chemical analysis data: application to a municipal wastewater collection system", published in Analytical and Bioanalytical Chemistry (2023).