analytical-chemistry
There are 2 repositories under analytical-chemistry topic.
- RamanSPy
barahona-research-group / RamanSPy
RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis
Language:Jupyter Notebook 99 horsepurve / DeepRTplus
Deep (Transfer) Learning for Peptide Retention Time Prediction
Language:Python 48- Language:Python 39
JosieHong / awesome-smallmol-massspec-ml
Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
raman-noodles / raman-spectra-decomp-analysis
Python code to identify and calculate decomposition of materials using Raman spectroscopy
Language:Jupyter Notebook 24- Language:R 10
gerasimoska / mass_spectra
Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification
Language:Python 8Deep Learning for Mass Spectra Quality Assessment
Language:C++ 8[Analytical Chemistry] Enhanced Structure-Based Prediction of Chiral Stationary Phases for Chromatographic Enantioseparation from 3D Molecular Conformations
Language:Python 6elsci-io / peaksel-sdk
Universal API to work with chromatography data using Peaksel
Language:Python 5Aariq / chemhelper
Helper Functions For Dealing With GCMS and LCMS data from IonAnalytics
Language:R 4chicolucio / pH-diagrams
A Python package to plot fractional composition diagrams and pH-log c diagrams
Language:Jupyter Notebook 4Clemeleonte / MicroplasticsQuantificationAI
The scripts uploaded in this repository were developed for the automated processing of fluorescence microscopy images of Nile Red stained microplastics
Language:Java 3defiguem / openchemomics
An open-source Matlab toolbox for multivariate statistical analysis and data mining
Language:MATLAB 3Isotopes and their intensities of a molecule. Used for mass spectrometry to compare the measured spectra to the theoretical.
Language:Java 2JnliaH / ChromaQuant
A project designed to ease GC hydrocarbon quantification using multiple GC systems with complex product streams.
Language:Python 2Kastakin / BSTAC
Software for the optimization of stability constants from potentiometric titration data.
Language:QuickBASIC 2pgiraldi / titration-curve
Perform titration curves of any acid-base pair.
Language:Python 2erasmuss / raman-spectra-decomp-analysis
Python code to identify and calculate decomposition of materials using Raman spectroscopy
Language:Jupyter Notebook 1Eric-xin / pH_Calculation
CBE and PBE based calculation for pH
Language:C++ 1IngallsLabUW / Targeted_Pipeline
Targeted pipeline to quantify metabolomics datasets produced by QExactive and Triple Quadrupole Mass Specs.
Language:R 1janusson / janusson.github.io
These are my notes on chemistry, method development, analytics, and mass spectrometry.
Language:Python 1- polibrush
paololiveri / polibrush
PoliBrush is a freely distributed, stand-alone software designed for teaching exploratory multivariate analysis in the frame of color RGB and spectral imaging. PoliBrush implements principal component analysis (PCA) as its core method.
Schallaven / Beckman-DU-520-reader
Program to read output of a Beckman DU 520 through serial connection
Language:Python 1- Language:Julia 1
yufongpeng / ChemistryQuantitativeAnalysis.jl
Quantitative analysis of chemicals
Language:Julia 1- Language:R 1
ARPAL-liguria-it / SIconfronta
A shiny app for testing equality of mean and variance in one or groups of normal data.
Language:R 0Bessgendre / Analytical-Chemistry-I
Error Estimation of Four main Approximation Equations with Mathematica
Language:Mathematica 0- Language:HTML 0
MateuszFido / LC-Inspector
Free, local and open source software for preprocessing, analyzing, and annotating LC-MS data.
Language:Python 0- Language:R 0
m-amanda / Analytical-Methods-Validation-with-R
Interactive website for validation of analytical methods, offering statistical tools for evaluating selectivity, linearity, detection and quantification limits, and linearity tests.
Language:RMarta-Barea / tic-hs-gc-ims-waters-ml
Machine learning-based analytical approach for processing TIC data from contaminated water samples with PDPs, obtained through HS-GC-IMS
Language:RNotAMadTheorist / FTIR-and-1H-NMR-Analysis-of-Cooking-Oils
This repository contains programs written in Python 3.7 which were used to visualize and find trends in the H-NMR and FTIR spectra of canola oil, palm oil, and their mixtures. This was used for an experiment for CHEM 133.02 LAB.
Language:PythonThis repository contains data files and programs written in Python 3.13 which aim to extract relevant GC-MS data from the text of an instrument-output PDF file. This was used for an experiment for CHEM 133.02 LAB.
Language:Python
