evanyeyeye/rainbow

More naive questions pertaining to MS results

yipy0005 opened this issue · 3 comments

yipy0005 commented 
          Hi, sorry but I have just a few more naive questions pertaining to the results.

I have tried to run this:

import rainbow as rb
datadir = rb.read("tests/inputs/green.D")
datafile = datadir.get_file("MSD1.MS")

For datafile.xlabels, there is an array of values from 0.04725 to 147.69308333333333.
For datafile.ylabels, there is 1 value in the array, which is 204.
And for datafile.data, there is an array of values from 146 to 70968.

If xlabelsare m/z values, then a mass of 0.04725 doesn't correspond to any fragment.
Could I ask then, how should I understand the values of xlabels, ylabels and data?

Thank you!

Originally posted by @yipy0005 in #20 (comment)

ekwan commented

From https://rainbow-api.readthedocs.io/en/latest/tutorial.html:

times = datafile.xlabels
wavelengths = datafile.ylabels
absorbances = datafile.data

If it's MS, then it's masses not wavelengths. Looks like your data is from a SIM experiment.

yipy0005 commented

Hi,

Yes, it's a SIM experiment. Is there any way I can process the datafile.xlabels, datafile.ylabels and datafile.data to provide a table of m/z vs intensity? 😊

ekwan commented