chemometrics 开源项目推荐（196 个）

barahona-research-group /RamanSPy

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

cthoyt /chembl-downloader

编写可复现的代码以获取和处理 ChEMBL 数据。

paucablop /chemotools

The scikit-learn-native foundation package for chemometrics 🧪 🤖

olivertomic /hoggorm

Explorative multivariate statistics in Python

ALebrun-108 /BoxSERS

Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).

chemplexity /chromatography

functions for chromatography and mass spectrometry data analysis

caseykneale /ChemometricsTools.jl

A collection of tools for chemometrics and machine learning written in Julia.

BiRG /pyopls

A Python 3 implementation of orthogonal projection to latent structures

rohitner /adaptive-filters

My collection of implementations of adaptive filters.

l-ramirez-lopez /prospectr

R package: Misc. Functions for Processing and Sample Selection of Spectroscopic Data

HaasCP /mocca

Deprecated open-source Python project to analyze HPLC–DAD raw data.

Gscorreia89 /pyChemometrics

pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets

maruedt /chemometrics

Python library for chemometric data analysis

S-Driscoll /Projection-pursuit

Code for performing various projection pursuit routines

Omicometrics /pypls

Implementation of PLS-DA and OPLS-DA for high dimensional data, like MS in metabolomics.

DTUComputeStatisticsAndDataAnalysis /MBPLS

(Multiblock) Partial Least Squares Regression for Python

l-ramirez-lopez /resemble

resemble is an R package for similarity-based modelling and local learning in spectroscopy. It provides tools for dissimilarity computation, nearest-neighbour search, memory-based learning, and spectral library optimisation (methods designed for large, heterogeneous spectral datasets where global models underperform)

mlesnoff /Jchemo.jl

Tool box for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)

B-Analytics /diPLSlib

Python implementation of domain-invariant partial least squares regression (di-PLS)

nanxstats /logd74

A high-quality hand-curated logD7.4 dataset of 1,130 compounds