This is a minor release adding new additional capabilities and providing some improvements and bug fixes.
Fixes erros in 'align()' caused if all peaks found are above the given threshold, THR.
Inconsequencial warnings are suppressed in 'align()'.
Modification to the color scale ledgend for data of various scales.
'align()' has two additional optional inputs: use_ref_peak and ref_peak. Previously, 'align()' assumed the presense of toluene (present with themal desorption tubes using Tenax TA sorbent material). For users that do not have toluene present, a different initial reference m/z value can be input for ref_peak to provide an initial shift to the data for alignment. Alternatively, the boolean use_ref_peak can be set to FALSE to skip the initial shift to a reference peak completely.
'plot_chr()' has two additional option inputs: xlab and ylab. This allows modification of the axes labeling on the hoizontal (x) and vertical (x) axis.
'plot_peak()' has two additional option inputs: xlab and ylab. This allows modification of the axes labeling on the hoizontal (x) and vertical (x) axis.
'batch_preprocess()' now has three addtional optional inputs: do_align, use_ref_peak, and ref_peak. do_align allows the user to change a boolean to skip alignment of the given list of files to preprocess if alignment is not necessary. It also includes the two new inputs use_ref_peak and ref_peak for 'align()'.
'extract_data()' has been modified to address irregularly shaped data. If the last column of data is incomplete (not a full modulation period), this data is now removed to allow plotting and analysis.
Addtional commenting added to 'align()' for code organiziation and understandablility.
New function 'batch_extract()' which extracts data from all CFD files in a given folder path, using the methods of 'extract_data()'. Resulting data frames are returned in a list.
New function 'TIC_integrate()' allows the user to integrate the area under the entire TIC curve. Previously area could only be calculated for a given peak. The user may also indicate starting and ending times for the region of integration.
This is a small release, adding vignette to the initial package submission, 1.0.0.