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 87 horsepurve / DeepRTplus
Deep (Transfer) Learning for Peptide Retention Time Prediction
Language:Python 48- Language:Python 35
JosieHong / awesome-mass-spectrometry-ml
Awesome papers and codes list of analytical chemistry-related deep 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 9
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 6Aariq / 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 3Kastakin / 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 2- Language:Java 1
erasmuss / 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++ 1- Language:HTML 1
IngallsLabUW / Targeted_Pipeline
Targeted pipeline to quantify metabolomics datasets produced by QExactive and Triple Quadrupole Mass Specs.
Language:R 1JnliaH / ChromaQuant
A project designed to ease GC hydrocarbon quantification using multiple GC systems with complex product streams.
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
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 0ARPAL-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
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
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:RMateuszFido / LC-Inspector
Package for preprocessing, analyzing, and annotating LC-MS data.
Language:PythonTopino: A graphical tool for assessment of molecular-stream separations
Language:C++yuanboFaith / RK_adipose_QuEChERS_EMR
Development and validation of a micro-QuEChERS method with high-throughput enhanced matrix removal followed with UHPLC-QqQ-MS/MS for analysis of raspberry ketone-related phenolic compounds in adipose tissues
Language:HTML
