createSpecDF: Create Empty Spectral Data Frame
In wesleyburr/subMaldi: Organization and Processing of MALDI-MS Datasets

Description Usage Arguments Value Author(s) References Examples

Creates an empty data frame to be used for mapping spectral data to a vector of m/z values. The vector of m/z values is stored in the first column and can be called by "full_mz".

1	createSpecDF(min_mz = 53.76, max_mz = 1100, res = 1e-04, dig = 4)

`min_mz`	Single numeric value; minimum m/z value of the observed range. Default = 53.76.
`max_mz`	Single numeric value; upper end of m/z range observed in spectra. Default = 1100.
`res`	The resolution of peaks; a single numeric value indicating the step size from the minimum to maximum m/z bin. Also known as bin width. Default = 0.0001.
`dig`	Number of decimal places to round the m/z vector to; required for m/z values to match full m/z vector. Default = 4.

Returns a data frame which can be used to map irregularly spaced spectral data to a set range of m/z values, contained in the first column of the frame.

Kristen Yeh <kristenyeh@trentu.ca>

https://github.com/wesleyburr/subMaldi

## Creating an empty spectrum with an m/z range of 500 to 2000 m/z, with a step size of 0.001
spec_df <- createSpecDF(min_mz = 500, max_mz = 2000, res = 0.001, dig = 3)

## Creating an empty spectrum with an m/z range of 100 to 1000, 
# with a step size of 0.0001 and sample names
spec_df <- createSpecDF(min_mz = 100, max_mz = 1000, res = 0.0001, dig = 4)