Chemometrics and Computational Physics - CRAN Task View

accucor

Natural Abundance Correction of Mass Spectrometer Data

Version 0.3.1

ALS

Multivariate Curve Resolution Alternating Least Squares (MCR-ALS)

Version 0.0.7

AquaEnv

Integrated Development Toolbox for Aquatic Chemical Model Generation

Version 1.0-4

astrodatR

Astronomical Data

Version 0.1

astroFns

Astronomy: Time and Position Functions, Misc. Utilities

Version 4.2-1

eChem

Simulations for Electrochemistry Experiments

Version 1.0.0

BioMark

Find Biomarkers in Two-Class Discrimination Problems

Version 0.4.5

bvls

The Stark-Parker algorithm for bounded-variable least squares

Version 1.4

celestial

Collection of Common Astronomical Conversion Routines and Functions

Version 1.4.6

chemCal

Calibration Functions for Analytical Chemistry

Version 0.2.3

chemometrics

Multivariate Statistical Analysis in Chemometrics

Version 1.4.4

ChemoSpec

Exploratory Chemometrics for Spectroscopy

Version 6.1.10

ChemoSpec2D

Exploratory Chemometrics for 2D Spectroscopy

Version 0.5.0

CHNOSZ

Thermodynamic Calculations and Diagrams for Geochemistry

Version 2.1.0

chromConverter

Chromatographic File Converter

Version 0.2.1

clustvarsel

Variable Selection for Gaussian Model-Based Clustering

Version 2.3.4

compositions

Compositional Data Analysis

Version 2.0-8

cosmoFns

Functions for Cosmological Distances, Times, Luminosities, Etc

Version 1.1-1

drc

Analysis of Dose-Response Curves

Version 3.0-1

homals

Gifi Methods for Optimal Scaling

Version 1.0-10

elasticnet

Elastic-Net for Sparse Estimation and Sparse PCA

Version 1.3

enpls

Ensemble Partial Least Squares Regression

Version 6.1

enviPat

Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometr...

Version 2.6

RGCxGC

Preprocessing and Multivariate Analysis of Bidimensional Gas Chromatog...

Version 1.2.0

snapshot

Gadget N-body cosmological simulation code snapshot I/O utilities

Version 0.1.2

fingerprint

Functions to Operate on Binary Fingerprint Data

Version 3.5.7

FITSio

FITS (Flexible Image Transport System) Utilities

Version 2.1-6

ir

Functions to Handle and Preprocess Infrared Spectra

Version 0.2.1

HaDeX

Analysis and Visualisation of Hydrogen/Deuterium Exchange Mass Spectro...

Version 1.2.2

Iso

Functions to Perform Isotonic Regression

Version 0.0-21

ISRaD

Tools and Data for the International Soil Radiocarbon Database

Version 2.5.5

kohonen

Supervised and Unsupervised Self-Organising Maps

Version 3.0.12

LCMSQA

Liquid Chromatography/Mass Spectrometry (LC/MS) Quality Assessment

Version 1.0.2

LearnPCA

Functions, Data Sets and Vignettes to Aid in Learning Principal Compon...

Version 0.3.4

leaps

Regression Subset Selection

Version 3.2

lira

LInear Regression in Astronomy

Version 2.0.1

lspls

LS-PLS Models

Version 0.2-2

PlotFTIR

Plot FTIR Spectra

Version 1.0.0

MALDIquantForeign

Import/Export Routines for 'MALDIquant'

Version 0.14.1

measurements

Tools for Units of Measurement

Version 1.5.1

metRology

Support for Metrological Applications

Version 0.9-28-1

minpack.lm

R Interface to the Levenberg-Marquardt Nonlinear Least-Squares Algorit...

Version 1.2-4

MSbox

Mass Spectrometry Tools

Version 1.4.8

nimbleCarbon

Bayesian Analyses of Radiocarbon Dates with NIMBLE

Version 0.2.5

NIRStat

Novel Statistical Methods for Studying Near-Infrared Spectroscopy (NIR...

Version 1.1

NISTunits

Fundamental Physical Constants and Unit Conversions from NIST

Version 1.0.1

nlreg

Higher Order Inference for Nonlinear Heteroscedastic Models

Version 1.2-2.2

OrgMassSpecR

Organic Mass Spectrometry

Version 0.5-3

tidyverse

Easily Install and Load the 'Tidyverse'

Version 2.0.0

spectralAnalysis

Pre-Process, Visualize and Analyse Spectral Data

Version 4.3.3

readBrukerFlexData

Reads Mass Spectrometry Data in Bruker *flex Format

Version 1.9.3

units

Measurement Units for R Vectors

Version 0.8-5

rcarbon

Calibration and Analysis of Radiocarbon Dates

Version 1.5.1

readMzXmlData

Reads Mass Spectrometry Data in mzXML Format

Version 2.8.3

rcdk

Interface to the 'CDK' Libraries

Version 3.8.1

webchem

Chemical Information from the Web

Version 1.3.0

PTAk

Principal Tensor Analysis on k Modes

Version 2.0.0

TIMP

Fitting Separable Nonlinear Models in Spectroscopy and Microscopy

Version 1.13.6

spDates

Analysis of Spatial Gradients in Radiocarbon Dates

Version 1.1

standartox

Ecotoxicological Information from the Standartox Database

Version 0.0.2

RobPer

Robust Periodogram and Periodicity Detection Methods

Version 1.2.3

speaq

Tools for Nuclear Magnetic Resonance (NMR) Spectra Alignment, Peak Bas...

Version 2.7.0

psy

Various Procedures Used in Psychometrics

Version 1.2

stellaR

Evolutionary Tracks and Isochrones from Pisa Stellar Evolution Databas...

Version 0.3-4

simecol

Simulation of Ecological (and Other) Dynamic Systems

Version 0.8-14

serrsBayes

Bayesian Modelling of Raman Spectroscopy

Version 0.5-0

SCEPtER

Stellar CharactEristics Pisa Estimation gRid

Version 0.2-4

spectrino

Spectra Viewer, Organizer, Data Preparation and Property Blocks

Version 2.0.0

radsafer

Radiation Safety

Version 2.3.0

spls

Sparse Partial Least Squares (SPLS) Regression and Classification

Version 2.2-3

stepPlr

L2 Penalized Logistic Regression with Stepwise Variable Selection

Version 0.93

varSelRF

Variable Selection using Random Forests

Version 0.7-8

SPADAR

Spherical Projections of Astronomical Data

Version 1.0

RpeakChrom

Tools for Chromatographic Column Characterization and Modelling Chroma...

Version 1.1.0

som

Self-Organizing Map

Version 0.3-5.2

titrationCurves

Acid/Base, Complexation, Redox, and Precipitation Titration Curves

Version 0.1.0

SCEPtERbinary

Stellar CharactEristics Pisa Estimation gRid for Binary Systems

Version 0.1-1

AeroSampleR

Estimate Aerosol Particle Collection Through Sample Lines

Version 0.2.0

solaR

Radiation and Photovoltaic Systems

Version 0.46

lorentz

The Lorentz Transform in Relativistic Physics

Version 1.1-1

IAPWS95

Thermophysical Properties of Water and Steam

Version 1.2.4

investr

Inverse Estimation/Calibration Functions

Version 1.4.2

constants

Reference on Constants, Units and Uncertainty

Version 1.0.1

RadData

Nuclear Decay Data for Dosimetric Calculations - ICRP 107

Version 1.0.2

rcdklibs

The CDK Libraries Packaged for R

Version 2.9

RaMS

R Access to Mass-Spec Data

Version 1.4.3

pcv

Procrustes Cross-Validation

Version 1.1.0

mdatools

Multivariate Data Analysis for Chemometrics

Version 0.14.2

nlme

Linear and Nonlinear Mixed Effects Models

Version 3.1-166

panstarrs

Interface to the Pan-STARRS API

Version 0.2.2

albatross

PARAFAC Analysis of Fluorescence Excitation-Emission Matrices

Version 0.3-8

GCalignR

Simple Peak Alignment for Gas-Chromatography Data

Version 1.0.7

quantities

Quantity Calculus for R Vectors

Version 0.2.2

errors

Uncertainty Propagation for R Vectors

Version 0.4.2

pls

Partial Least Squares and Principal Component Regression

Version 2.8-5

pcaPP

Robust PCA by Projection Pursuit

Version 2.0-5

MALDIquant

Quantitative Analysis of Mass Spectrometry Data

Version 1.22.3

fastICA

FastICA Algorithms to Perform ICA and Projection Pursuit

Version 1.2-7

nnls

The Lawson-Hanson Algorithm for Non-Negative Least Squares (NNLS)

Version 1.6