analytical-chemistry
There are 1 repository under analytical-chemistry topic.
- RamanSPy
barahona-research-group / RamanSPy
RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis
Language:Jupyter Notebook 53 horsepurve / DeepRTplus
Deep (Transfer) Learning for Peptide Retention Time Prediction
Language:Python 49raman-noodles / raman-spectra-decomp-analysis
Python code to identify and calculate decomposition of materials using Raman spectroscopy
Language:Jupyter Notebook 22- Language:Python 12
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++ 8JosieHong / awesome-mass-spectrometry-ml
Awesome papers and codes list of analytical chemistry-related deep learning methods
- Language:R 7
Aariq / 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 4defiguem / openchemomics
An open-source Matlab toolbox for multivariate statistical analysis and data mining
Language:MATLAB 3[Analytical Chemistry] Enhanced Structure-Based Prediction of Chiral Stationary Phases for Chromatographic Enantioseparation from 3D Molecular Conformations
Language:Python 3Clemeleonte / MicroplasticsQuantificationAI
The scripts uploaded in this repository were developed for the automated processing of fluorescence microscopy images of Nile Red stained microplastics
Language:Java 1- Language:Java 1
erasmuss / raman-spectra-decomp-analysis
Python code to identify and calculate decomposition of materials using Raman spectroscopy
Language:Jupyter Notebook 1- Language:HTML 1
IngallsLabUW / Targeted_Pipeline
Targeted pipeline to quantify metabolomics datasets produced by QExactive and Triple Quadrupole Mass Specs.
Language:R 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.
pgiraldi / titration-curve
Perform titration curves of any acid-base pair.
Language:Python 1Schallaven / 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
andreabz / psa_pb_ny-alesund
Supplementary material for the manuscript: Potential source areas for atmospheric lead reaching Ny-Ålesund from 2010 to 2018. Authors: Andrea Bazzano, Stefano Bertinetti, Francisco Ardini, David Cappelletti and Marco Grotti.
Language:R 0A 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 0doncamilom / QuiremaTGADecomp
Decompose Thermo Gravimetrical Analysis (TGA) curves into simpler logistic curves representing mass-change events with a chemical interpretation. All of the analysis is performed with the TensorFlow library for the creation of a NN-analogous model and optimization.
Language:Jupyter Notebook 0Kastakin / BSTAC
Software for the optimization of stability constants from potentiometric titration data.
Language:Visual Basic 6.0 0- Language:HTML 0
Nazarkovsky / Domestic-Wells-Water-Quality-in-Alberta-2013-2015
This case serves as an illustration how data science can help analytical chemistry, in-field analysis and ecology. An additional point to be stressed is the reality of the subject case. The best practice for data scientists always consists in facing difficulties present in real cases – data cleaning, preparation, analysis of the data logic, strategy of the exploratory analysis and modeling. To be expert in a domain (area of knowledge, professional background) essentially facilitates and enhances the data interpretation. The present case is taken from the open database: https://open.canada.ca/en The analysis and modeling were conducted using JSL (JMP Scripting Language, SAS)
Language:HTML 0- Language:R 0
- Language:Clojure
- Language:Python
A capillary electrophoresis data extraction utility for Karat32 data files
Language:PythonTopino: A graphical tool for assessment of molecular-stream separations
Language:C++
