Description Usage Arguments Details Value Author(s) References Examples

Reduces the number of data points by aggregating intensities into buckets.

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`Spectrum_data` |
Matrix containing the spectra in ppm, one row per spectrum. |

`width` |
If |

`mb` |
The number of buckets OR the buckets' width. If |

`boundary` |
Numeric vector of left and right boundaries for ppm integration. |

`intmeth` |
Type of bucketing: rectangular ( |

`tolbuck` |
Tolerance threshold to check if the buckets of the original spectra are of constant length. |

`verbose` |
If |

It is important to note that the input spectrum can have its ppm axis in increasing or decreasing order and it does not have to be equispaced.

Bucketing has two main interests:

Ease the statistical analysis

Decrease the impact of peaks misalignments between different spectra that should be aligned; assuming we are in the ideal case where they fall in the same bucket. Of course, the better the prior warping is, the larger

*m*can be without major misalignment and the more informative the spectra will be.

The ppm interval of `Spectrum_data`

, let's say *[a,b]* where *a > b*, is divided into *mb* buckets of size *(a-b)/mb*.
The new ppm scale contains the *m* centers of these intervals.
The spectral intensity at these centers is the integral of the initial spectral intensity on
this bucket using either trapezoidal or rectangular integration.

`Spectrum_data` |
The matrix of spectra with their new ppm axis. |

Benoît Legat, Bernadette Govaerts & Manon Martin

Martin, M., Legat, B., Leenders, J., Vanwinsberghe, J., Rousseau, R., Boulanger, B., & Govaerts, B. (2018). PepsNMR for 1H NMR metabolomic data pre-processing. *Analytica chimica acta*, 1019, 1-13.

Rousseau, R. (2011). *Statistical contribution to the analysis of metabonomics data in 1H NMR spectroscopy*
(Doctoral dissertation, PhD thesis. Institut de statistique, biostatistique et sciences actuarielles, Université catholique de Louvain, Belgium).

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