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Integrate peak positions

Source: R/nmr_integrate_regions.R
nmr_integrate_peak_positions.Rd

The function allows the integration of a given ppm vector with a specific width.

Usage

nmr_integrate_peak_positions(
  samples,
  peak_pos_ppm,
  peak_width_ppm = 0.006,
  ...
)

Arguments

samples

A nmr_dataset object

peak_pos_ppm

The peak positions, in ppm

peak_width_ppm

The peak widths (or a single peak width for all peaks)

...

Arguments passed on to nmr_integrate_regions

regions

A named list. Each element of the list is a region, given as a named numeric vector of length two with the range to integrate. The name of the region will be the name of the column

fix_baseline

A logical. If TRUE it removes the baseline. See details below

excluded_regions_as_zero

A logical. It determines the behaviour of the integration when integrating regions that have been excluded. If TRUE, it will treat those regions as zero. If FALSE (the default) it will return NA values.

If fix_baseline is TRUE, then the region boundaries are used to estimate a baseline. The baseline is estimated "connecting the boundaries with a straight line". Only when the spectrum is above the baseline the area is integrated (negative contributions due to the baseline estimation are ignored).

set_negative_areas_to_zero

A logical. Ignored if fix_baseline is FALSE. When set to TRUE negative areas are set to zero.

Value

Integrate peak positions

See also

Other peak integration functions: Pipelines, get_integration_with_metadata(), nmr_identify_regions_blood(), nmr_identify_regions_cell(), nmr_identify_regions_urine(), nmr_integrate_regions()

Other nmr_dataset_1D functions: [.nmr_dataset_1D(), format.nmr_dataset_1D(), get_integration_with_metadata(), is.nmr_dataset_1D(), nmr_integrate_regions(), nmr_meta_add(), nmr_meta_export(), nmr_meta_get(), nmr_meta_get_column(), nmr_ppm_resolution(), print.nmr_dataset_1D()