load#
The purpose of this command is to take a raw mass spectrometry data file that the user provides and translate it to the .csv or .feather format supported by this package:
m/z bin 1 |
m/z bin 2 |
… |
|
|---|---|---|---|
timestamp 1 |
# |
# |
# |
timestamp 2 |
# |
# |
# |
… |
# |
# |
# |
The load command takes the -i, --instrument and -f, format arguments and
parses the raw data file accordingly. At the moment, the only supported instrument is the “Vocus” PTR-TOF-MS
produced by TOFWERK. If you have raw data from a different mass spec that you would like to plug into our tool,
we encourage you to write a loader and submit a pull request according to the guidelines laid out on the
Contribution page.
Below is an example command where the raw data from V1_20XX-XX-XX.h5, a Vocus file, is parsed into a .csv format and saved to raw_data.csv.
$ tofspec load -o raw_data.csv -i vocus -f h5 V1_20XX-XX-XX.h5