Ecosyste.ms: Repos
An open API service providing repository metadata for many open source software ecosystems.
GitHub topics: chemometrics
tsyet12/ASCA
ANOVA-Simultaneous Component Analysis
Language: Python - Size: 123 KB - Last synced: about 23 hours ago - Pushed: about 24 hours ago - Stars: 1 - Forks: 0
ChristianGoueguel/specProc
The specProc package is a collection of pre-processing tools for analyzing laser-induced breakdown spectroscopy (LIBS) spectra.
Language: R - Size: 64 MB - Last synced: about 12 hours ago - Pushed: about 24 hours ago - Stars: 1 - Forks: 0
mpho-mafata/Chromatographic-data
Documents short codes for small chromatography related tasks such as reading and visualizing raw data files for mass spec, UV, and fluorescence data.
Language: Jupyter Notebook - Size: 6.42 MB - Last synced: about 17 hours ago - Pushed: 1 day ago - Stars: 1 - Forks: 0
habeeb3579/Opus2csv
Opus2csv is a command-line tool that allows users to convert Opus Binary Files to either CSV or Array format. When the spectra exhibit dissimilar wavenumber or wavelength datapoints, the process results in the creation of multiple CSV files. Each of these files encompasses spectra with comparable wavenumber or wavelength datapoints.
Language: Jupyter Notebook - Size: 24.4 KB - Last synced: 1 day ago - Pushed: 2 days ago - Stars: 2 - Forks: 0
paucablop/chemotools
Integrate your chemometric tools with the scikit-learn API 🧪 🤖
Language: Python - Size: 30 MB - Last synced: 2 days ago - Pushed: 3 days ago - Stars: 37 - Forks: 5
Meredith-Lab/volcalc
volcalc: Calculate Volatility of Chemical Compounds
Language: R - Size: 4.6 MB - Last synced: 6 days ago - Pushed: 7 days ago - Stars: 4 - Forks: 1
cran-task-views/ChemPhys
CRAN Task View: Chemometrics and Computational Physics
Size: 210 KB - Last synced: 8 days ago - Pushed: 8 days ago - Stars: 2 - Forks: 5
barahona-research-group/RamanSPy
RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis
Language: Jupyter Notebook - Size: 32.6 MB - Last synced: 8 days ago - Pushed: about 1 month ago - Stars: 52 - Forks: 9
olivertomic/hoggorm
Explorative multivariate statistics in Python
Language: Python - Size: 3.95 MB - Last synced: about 3 hours ago - Pushed: over 2 years ago - Stars: 79 - Forks: 26
ngmsonn/TLC2Peak
Analyzing thin-layer chromatography (TLC) chromatograms
Language: Python - Size: 41 KB - Last synced: 9 days ago - Pushed: 10 days ago - Stars: 3 - Forks: 1
conradhuebler/SupraFit
Non-linear fitting tool for supramolecular titration experiments and kinetics.
Language: C++ - Size: 29.2 MB - Last synced: 20 days ago - Pushed: 20 days ago - Stars: 4 - Forks: 0
nanxstats/OHPL
📈 Ordered Homogeneity Pursuit Lasso for Group Variable Selection
Language: R - Size: 3.38 MB - Last synced: 21 days ago - Pushed: 21 days ago - Stars: 6 - Forks: 1
ALebrun-108/BoxSERS
Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).
Language: Jupyter Notebook - Size: 20 MB - Last synced: 22 days ago - Pushed: 23 days ago - Stars: 48 - Forks: 14
Omicometrics/pypls
Implementation of PLS-DA and OPLS-DA for high dimensional data, like MS in metabolomics.
Language: Python - Size: 146 KB - Last synced: 23 days ago - Pushed: 23 days ago - Stars: 19 - Forks: 3
KentaItakura/blog-post-about-PCA
このページでは、主成分分析について詳しく説明し、MATLABコードによる実装を通した理解の確かめや、Pythonコードによる主成分分析の例を示します。
Language: Jupyter Notebook - Size: 25 MB - Last synced: 24 days ago - Pushed: about 2 years ago - Stars: 7 - Forks: 1
DTUComputeStatisticsAndDataAnalysis/MBPLS
(Multiblock) Partial Least Squares Regression for Python
Language: Python - Size: 16.6 MB - Last synced: 6 days ago - Pushed: over 4 years ago - Stars: 28 - Forks: 8
cthoyt/chembl-downloader
Write reproducible code for getting and processing ChEMBL
Language: Jupyter Notebook - Size: 668 KB - Last synced: 15 days ago - Pushed: 4 months ago - Stars: 61 - Forks: 11
mpho-mafata/mpho-mafata
This is the place where I profile my work and share it with like-minded people.
Language: HTML - Size: 7.04 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 1 - Forks: 0
mlesnoff/Jchemo.jl
Tools for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)
Language: Julia - Size: 14.1 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 14 - Forks: 2
mlesnoff/JchemoDemo
Examples of scripts with package Jchemo (Training material)
Language: Julia - Size: 119 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 0 - Forks: 1
andersle/chemometrics
Binder repo for chemometrics exercises
Language: Jupyter Notebook - Size: 35.9 MB - Last synced: 15 days ago - Pushed: 16 days ago - Stars: 12 - Forks: 9
mooresm/serrsBayes
R package serrsBayes
Language: R - Size: 8.21 MB - Last synced: 16 days ago - Pushed: almost 3 years ago - Stars: 7 - Forks: 3
geekysuavo/dissertation
Because backing up early and often is especially important with this
Language: TeX - Size: 48.8 MB - Last synced: about 2 months ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 1
l-ramirez-lopez/prospectr
R package: Misc. Functions for Processing and Sample Selection of Spectroscopic Data
Language: R - Size: 17.3 MB - Last synced: 28 days ago - Pushed: 3 months ago - Stars: 36 - Forks: 16
BiRG/pyopls
A Python 3 implementation of orthogonal projection to latent structures
Language: Python - Size: 1.69 MB - Last synced: 26 days ago - Pushed: 3 months ago - Stars: 55 - Forks: 16
DanielQuiroz97/RGCxGC
An R package for preprocessing and Multivariate Analysis of Two-dimensional Gas Chromatography Data
Language: R - Size: 126 MB - Last synced: 21 days ago - Pushed: about 1 year ago - Stars: 7 - Forks: 2
l-ramirez-lopez/resemble
resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data
Language: R - Size: 26.1 MB - Last synced: 29 days ago - Pushed: 3 months ago - Stars: 19 - Forks: 14
HaasCP/mocca
Open-source Python project to analyze HPLC–DAD raw data.
Language: Jupyter Notebook - Size: 516 MB - Last synced: about 2 months ago - Pushed: 4 months ago - Stars: 33 - Forks: 11
tsyet12/Chemsy
A Minimalistic Automatic Framework for Chemometrics and Machine Learning
Language: Python - Size: 158 KB - Last synced: 19 days ago - Pushed: 8 months ago - Stars: 7 - Forks: 3
AGSeifert/DoubleqpcR
R Package accomodating research for DMAS-qPCR study
Language: R - Size: 3.56 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 2 - Forks: 0
jeffrichardchemistry/molbokeh
A new python package to visualize molecules in dots hover
Language: Jupyter Notebook - Size: 979 KB - Last synced: about 18 hours ago - Pushed: 3 months ago - Stars: 4 - Forks: 1
usnistgov/NISTPFAS
Data hub and data tool repository related to the NIST PFAS Program.
Language: R - Size: 1.81 MB - Last synced: about 1 month ago - Pushed: about 1 year ago - Stars: 6 - Forks: 4
rohitner/adaptive-filters
My collection of implementations of adaptive filters.
Language: Python - Size: 381 KB - Last synced: about 7 hours ago - Pushed: over 5 years ago - Stars: 41 - Forks: 15
maruedt/chemometrics
Python library for chemometric data analysis
Language: Python - Size: 37.9 MB - Last synced: 19 days ago - Pushed: over 1 year ago - Stars: 30 - Forks: 4
chemplexity/chromatography
functions for chromatography and mass spectrometry data analysis
Language: Matlab - Size: 17.2 MB - Last synced: about 1 month ago - Pushed: 10 months ago - Stars: 66 - Forks: 18
Gscorreia89/pyChemometrics
pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets
Language: Python - Size: 1.07 MB - Last synced: 2 days ago - Pushed: over 3 years ago - Stars: 35 - Forks: 12
dijsilva/preprocspectra
An lib with a set of tools that can be used in chemometrics analysis
Language: Python - Size: 199 KB - Last synced: 14 days ago - Pushed: over 3 years ago - Stars: 4 - Forks: 2
ppernot/SK-Ana
Spectro-kinetic analysis
Language: R - Size: 2.27 MB - Last synced: 7 months ago - Pushed: 7 months ago - Stars: 1 - Forks: 0
S-Driscoll/NoiseGen
Generating multivariate noise
Language: MATLAB - Size: 187 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 1 - Forks: 2
S-Driscoll/SparseProjectionPursuit
Sparse projection pursuit
Language: MATLAB - Size: 595 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 11 - Forks: 1
LabCognition/SamplePredictor
Example using the multivariate data analysis (MVA) prediction API
Language: C# - Size: 812 KB - Last synced: 7 months ago - Pushed: almost 3 years ago - Stars: 0 - Forks: 0
S-Driscoll/Projection-pursuit
Code for performing various projection pursuit routines
Language: Python - Size: 426 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 30 - Forks: 11
dijsilva/spectroscopy-analysis-tool
A tool for to develop mathematical models with chemometrics data
Language: Python - Size: 110 KB - Last synced: 7 months ago - Pushed: 10 months ago - Stars: 2 - Forks: 1
mlesnoff/JchemoData.jl
Repository of datasets (chemometrics and others) in various formats (JLD2, etc.)
Language: Julia - Size: 97.8 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 1 - Forks: 0
BigDwelcome/NIR-spectra_of_manure
Combined with multivariate calibration methods, near- infrared (NIR) spectroscopy is a non-destructive, rapid, precise and inexpensive analytical method to predict chemical contents of organic products.
Size: 8.54 MB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 0 - Forks: 0
zmzhang/pymass
Package for analyzing MS with Python
Language: C - Size: 133 KB - Last synced: 9 months ago - Pushed: over 6 years ago - Stars: 9 - Forks: 5
Marta-Barea/machine-learning_HSGCMS_ParaffinWax_Odor
Data processing approaches for paraffin wax odor discrimination and quantification
Language: R - Size: 1.56 MB - Last synced: 9 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 1
mzniber/mzniber.github.io Fork of evanca/quick-portfolio
Data Science Portfolio
Language: HTML - Size: 6.15 MB - Last synced: 8 months ago - Pushed: 8 months ago - Stars: 0 - Forks: 0
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.
Size: 2.6 MB - Last synced: 4 months ago - Pushed: 10 months ago - Stars: 1 - Forks: 0
caseykneale/ChemometricsTools.jl
A collection of tools for chemometrics and machine learning written in Julia.
Language: Julia - Size: 6.39 MB - Last synced: 7 days ago - Pushed: about 2 years ago - Stars: 62 - Forks: 12
MGriot/chemtools
Maybe a library for a more easy way to do chemometrics in Python.
Language: Jupyter Notebook - Size: 365 MB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0
henningte/ir
Tidy data structure for infrared spectra and functions to handle and preprocess them.
Language: R - Size: 6.16 MB - Last synced: 11 days ago - Pushed: 2 months ago - Stars: 5 - Forks: 4
KOLANICH-mirrors/PyChem
A mirror and a fork of PyChem
Language: Python - Size: 21.7 MB - Last synced: 4 months ago - Pushed: over 1 year ago - Stars: 1 - Forks: 0
ethanbass/VPdtw
Variable Penalty Dynamic Time Warping
Language: R - Size: 190 KB - Last synced: 6 months ago - Pushed: over 1 year ago - Stars: 1 - Forks: 0
nanxstats/enpls
Algorithmic framework for measuring feature importance, outlier detection, model applicability evaluation, and ensemble predictive modeling with (sparse) partial least squares regressions.
Language: R - Size: 27.5 MB - Last synced: 7 months ago - Pushed: over 2 years ago - Stars: 18 - Forks: 8
mlesnoff/rchemo
R package for regression and discrimination, with special focus on chemometrics and high-dimensional data (This package is only maintained. The new current package is "Jchemo", under construction in Julia language)
Language: R - Size: 3.53 MB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 11 - Forks: 2
Christ14n97/MSc_Untarg_Metabo_Workflow
My MSc thesis focused on the improvement of metabolite biomarkers annotation. The resulting workflow combined common unsupervised-supervised ML models with graph-based analysis of metabolic reconstructions.
Size: 3.53 MB - Last synced: 11 months ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0
dbkgroup/GVAE4Smiles
Grammar Variational Autoencoder for Smiles.
Language: Jupyter Notebook - Size: 63.9 MB - Last synced: about 1 year ago - Pushed: about 5 years ago - Stars: 4 - Forks: 1
nanxstats/logd74
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
Size: 98.6 KB - Last synced: about 1 year ago - Pushed: over 6 years ago - Stars: 7 - Forks: 8
henningte/irpeat
Functions to analyse mid infrared spectra of peat samples
Language: R - Size: 104 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 1 - Forks: 0
Marta-Barea/machine-learning_VisNIRS-Waxes-Type-mixture-Regression
Spectroscopic data processing approaches for petroleum wax blends quantification
Language: R - Size: 2.53 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 1
mlesnoff/rnirs
R Package not developed anymore (only maintenance). Replaced by package rchemo
Language: R - Size: 17.5 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 10 - Forks: 0
ChristianGoueguel/Cellwise-Outliers-Detection-in-Optical-Emission-Spectroscopy
Rowwise outliers detection is the most common action most spectroscopists/chemometricians take to deal with discordant reading. However, an alternative method such as MacroPCA enables to account for cellwise outliers in spectroscopic analysis.
Size: 6.2 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 1 - Forks: 0
markusneg/Review
A graphical software for interactive rotational factor analysis and visualization of two-way data, mainly intended for vibrational spectra.
Language: C++ - Size: 11.5 MB - Last synced: 12 months ago - Pushed: over 2 years ago - Stars: 1 - Forks: 1
CarolineOlive/Quimiometria-com-Python
Projeto de análise uni e multivariada de dados químicos (Quimiometria) desenvolvido utilizando linguagem Pyhton.
Language: Jupyter Notebook - Size: 3.85 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0
vincmazet/backest
Background Estimation in Chemical Spectra
Language: MATLAB - Size: 10.7 KB - Last synced: 12 months ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0
analytical/test_cloud
Estadística aplicada en Química Analítica
Language: JavaScript - Size: 10.9 MB - Last synced: 11 months ago - Pushed: about 3 years ago - Stars: 0 - Forks: 0
