AlpsNMR-package: AlpsNMR: Automated spectraL Processing System for NMR

In sipss/AlpsNMR: Automated spectraL Processing System for NMR

AlpsNMR: Automated spectraL Processing System for NMR

Description

AlpsNMR allows you to import NMR spectra into R and provides automated and efficient signal processing for untargeted NMR metabolomics.

Details

The following functions can be combined with the pipe. They create or modify the nmr_dataset object.

• nmr_read_samples_dir() or nmr_read_samples()

• nmr_interpolate_1D()

• nmr_exclude_region()

• nmr_normalize()

• plot()

There are also functions to extract the metadata and submit the samples to irods, see the example below.

The nmr_dataset object is essentially a list, so it is easy to access its components for further analysis.

Author(s)

Maintainer: Sergio Oller Moreno [e-mail] (ORCID)

Authors:

• Ivan Montoliu Roura [e-mail]

• Francisco Madrid Gambin [e-mail] (ORCID)

• Luis Fernandez [e-mail] (ORCID)

• Héctor Gracia Cabrera [e-mail]

• Santiago Marco Colás [e-mail] (ORCID)

Other contributors:

• Laura López Sánchez [contributor]

• Nestlé Institute of Health Sciences [copyright holder]

• Institute for Bioengineering of Catalonia [copyright holder]

• Miller Jack [e-mail] (ORCID) (Autophase wrapper, ASICS export) [contributor]

See Also

Useful links:

• https://sipss.github.io/AlpsNMR/

• https://github.com/sipss/AlpsNMR

• Report bugs at https://github.com/sipss/AlpsNMR/issues

Examples

dir_to_demo_dataset <- system.file("dataset-demo", package = "AlpsNMR")
dataset <- nmr_read_samples_dir(dir_to_demo_dataset)
my_nmr_dataset <- dataset %>%
    nmr_interpolate_1D(axis = c(0.4, 10)) %>%
    nmr_exclude_region(exclude = list(water = c(4.6, 5))) %>%
    nmr_normalize(method = "pqn") %>%
    plot()

sipss/AlpsNMR documentation built on Aug. 13, 2024, 5:11 p.m.