Hi Guillaume,
For the isotope pattern comparison you first need to detect the isotope
patterns in your own data. For that you need to run the isotope peak grouper
module.
For details, please take a look at this paper that was just accepted for
publication (at the moment the editing process is not yet finished, but it
should appear in the final form in a few days):
http://pubs.acs.org/doi/abs/10.1021/ac3000418
The supplementary data to this paper contains a detailed list of modules and
their parameters that were used to analyze the raw data.
I will be very happy to hear about your results of formula prediction on TOF
data.
Cheers,
Tomas
On Apr 24, 2012, at 9:21 PM, Guillaume wrote:
Hi everyone,
Congrat for this really interesting software.
I would like to use the new research molecular formula tools included in
last MZmine version.
Since I use a TOFMS instrument to acquire my data, I was really interested
with isotope pattern score. I've check the isotope pattern filter box and
add some typical value.
However, the isotope pattern score column is empty while putative formula,
mass difference and RDBE column appaered correctly.
Thanks for your advices
Guillaume.
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