rnmrfit: Robust NMR Lineshape Fitting in the Frequency Domain

Description Usage Arguments Value

Reads processed bruker 2D files based on specified parameters. As the processed data can vary considerably based on the quadrature method used, the resulting data.frame will also vary quite a bit. If all 2rr/2ri/2ir/2ii files are present, they are stored as 2 complex valued columns named intensity (2rr/2ri) and intensity2 (2ir/2ii). If only two files are present, they are stored as a complex valued column intensity, regardless of which files are actually present, e.g. 2rr/2ii or 2rr/2ir.

1	read_processed_2d(path, procs.list, number = NA, hypercomplex = TRUE)

`path`	Character string that points to a Bruker scan directory.
`procs.list`	A list of lists containing procs parameters with 'sw.p', 'si', 'sf', 'reverse', and 'offset' entries. This list can be generated using read_procs() or through other means. Unless the sublists are named procs and proc2s, the first and second sublits are assumed to correspond to direct and indirect dimensions.
`number`	The processing file number. Defaults to the smallest number in the pdata directory.
`hypercomplex`	TRUE to output full quadrature components (2rr, 2ri, 2ir, 2ii) if present, FALSE to omit imaginary components in the indirect dimension (2ir, 2ii).

A data.frame made of three or four columns – "direct.shift" containing the direct dimension chemical shift, "indirect.shift" containing the indirect dimension chemical shift, "intensity", and possibly "intensity2". See description for more details.

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