RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

Deep (Transfer) Learning for Peptide Retention Time Prediction

A Python utility for the processing and quantification of chromatography data

Python code to identify and calculate decomposition of materials using Raman spectroscopy

Awesome papers and codes list of analytical chemistry-related deep learning methods

Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification

Data hub and data tool repository related to the NIST PFAS Program.

Deep Learning for Mass Spectra Quality Assessment

[Analytical Chemistry] Enhanced Structure-Based Prediction of Chiral Stationary Phases for Chromatographic Enantioseparation from 3D Molecular Conformations

A Python package to plot fractional composition diagrams and pH-log c diagrams

Helper Functions For Dealing With GCMS and LCMS data from IonAnalytics

The scripts uploaded in this repository were developed for the automated processing of fluorescence microscopy images of Nile Red stained microplastics

An open-source Matlab toolbox for multivariate statistical analysis and data mining

Perform titration curves of any acid-base pair.

Software for the optimization of stability constants from potentiometric titration data.

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Quantitative analysis of chemicals

Python code to identify and calculate decomposition of materials using Raman spectroscopy

A project designed to ease GC hydrocarbon quantification using multiple GC systems with complex product streams.