HMDBsearchR: Submit 1H NMR peaks to HMDB for compound search

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

Submit 1H NMR peaks to HMDB for compound search

Description

This function allows to search HMDB from within R by simply submitting the peaks you want to search for. The function will open a webpage with the query results or provide a link to the HMDB page with the results.

Usage

HMDBsearchR(peakVector, ppmTol = 0.02, returnURL = FALSE)

Arguments

peakVector	A vector with ppm values of peaks
ppmTol	The ppm tolerance for the HMDB search (default = 0.02).
returnURL	Return the URL instead of opening a webpage.

Value

Opens a webpage or returns a URL with the HMDB results

Author(s)

Charlie Beirnaert, [e-mail]

Examples

## Not run: 
HMDBsearchR(peakVector = c(3.2, 3.38), ppmTol = 0.2, returnURL = TRUE)

## End(Not run)

speaq documentation built on May 23, 2022, 5:06 p.m.