TO DO.

`peaks`

A data.frame describing a series of singlets, with one row per peak. Specific peak parameters depend peak_type, but all peaks are characterized by a position (in ppm), height (in relative intensity units), and width (in ppm or Hz).

`baseline`

A vector of baseline B-spline coefficients, corresponding to the B-spline knots.

`baseline_difference`

A vector of baseline B-spline coefficients, corresponding to the difference between real and imaginary baselines. Although the two are expected to be the same under most conditions, this equality may break down in some cases.

`knots`

A vector of baseline B-spline knots, corresponding to the B-spline coefficients.

`phase`

A vector of phase terms in radians.

`parameters`

A single vector combining peak, baseline, baseline difference, and phase terms. This slot is meant primarily for internal use and should generally be avoided.

`constraints`

A data.frame relating the position and width parameters of the peaks, effectively combining singlets into multiplets.

`convolution`

TO DO.

`normalized`

A logical variable indicating whether parameters have been normalized with respect to a set of data. Position and width are influenced by the chemical shift range of the data, while peak height, baseline, and baseline difference are influenced by the maximum intensity of the data.

`peak_type`

The mathematical description of a singlet – one of either 'lorenz', 'gauss', 'pvoigt', or 'voigt'.

`peak_units`

The units of peak width – either 'ppm' or 'hz'. Although Hz units are easier to interpret, the peak fitting procedure uses ppm.

`lower_bounds`

An NMRScaffold1D object that sets lower feasible bounds on all parameters during peak fitting. Can be set to NULL to leave unbounded

`upper_bounds`

An NMRScaffold1D object that sets upper feasible bounds on all parameters during peak fitting. Can be set to NULL to leave unbounded

`nmrdata`

An optional NMRData1D object that serves as a reference for for normalization and peak_unit conversion. However, this can also be provided to the individual functions as needed.

ssokolen/rnmrfit documentation built on May 23, 2019, 1:48 p.m.

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