Tools for Nuclear Magnetic Resonance (NMR) Spectra Alignment, Peak Based Processing, Quantitative Analysis and Visualizations

Makes Nuclear Magnetic Resonance spectroscopy (NMR spectroscopy) data analysis as easy as possible by only requiring a small set of functions to perform an entire analysis. 'speaq' offers the possibility of raw spectra alignment and quantitation but also an analysis based on features whereby the spectra are converted to peaks which are then grouped and turned into features. These features can be processed with any number of statistical tools either included in 'speaq' or available elsewhere on CRAN. More detail can be found in and .


Changes in Version: 1.2.2:

  • Fix the issue of "if (condition) return;" might happen in function dohClusterCustommedSegments(). I acknowledge Duncan Murdoch for the alert.

Changes in Version: 1.2.1:

  • Replaced R version depends to R (>= 3.1.0) in order to remove the error of using anyNA().
  • Removed the period mark in the end of the package title.
  • Converted the title field to title case

Reference manual

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2.1.0 by Charlie Beirnaert, 2 days ago

Browse source code at

Authors: Charlie Beirnaert, Trung Nghia Vu, Pieter Meysman, Kris Laukens and Dirk Valkenborg

Documentation:   PDF Manual  

Task views: Chemometrics and Computational Physics

Apache License 2.0 license

Imports MassSpecWavelet, mQTL, parallel, doSNOW, data.table, foreach, stats, cluster, utils, graphics, grDevices, ggplot2, gridExtra, reshape2, rvest, xml2, missForest, impute

Suggests datasets, knitr, rmarkdown, grid, gridBase

Suggested by ChemoSpec.

See at CRAN