Exports a chromatogram in ANDI (Analytical Data Interchange) chromatography
format (ASTM E1947-98). The format holds a single trace, so a 3D
chromatogram must be reduced to one: name the column to export with the
lambda argument, or the first column is exported with a warning.
Arguments
- x
A chromatogram in (wide) format.
- path_out
The path to write the file.
- sample_name
The name of the file. If a name is not provided, the name will be derived from the
sample_nameattribute.- lambda
The wavelength to export, for a 3D chromatogram. Either a string matching one of the columns of
xor the index of the column to export.- force
Whether to overwrite existing files at the specified path. Defaults to
FALSE.
Details
Retention times are written in the unit the chromatogram reports, declared
in the file's mandatory retention_unit attribute as Minutes or
Seconds. A chromatogram whose time_unit is missing or unrecognized is
taken to be in minutes, since the attribute cannot be left unset. The run
length, delay time and sampling interval are derived from the retention
times, and detector_maximum_value and detector_minimum_value report the
range of the exported trace. actual_sampling_interval is the mean of the
intervals, and uniform_sampling_flag reports whether every interval
matches that mean. The per-point times are written to raw_data_retention
either way, which is what a reader needs where the flag is N.
Side effects
Exports a chromatogram in ANDI chromatography format (netCDF) in the directory
specified by path_out. The file will be named according to the value
of sample_name. If no sample_name is provided, the sample_name
attribute will be used if it exists.
See also
Other write functions:
write_andi_ms(),
write_chroms(),
write_mzml()
Examples
path <- system.file("extdata/ladder.txt", package = "chromConverter")
chrom <- read_shimadzu(path, what = "chroms")
# the file is named for the `sample_name` attribute unless one is supplied
write_andi_chrom(chrom, path_out = tempdir(), force = TRUE)