Dear Tim,
In the way the algorithm was designed, the lower mass is always considered to
be the parent and the higher mass is considered to be the adduct. That's why id
doesn't work with negative adduct masses.
However, since your usage is plausible (although you're not exactly searching
for "adducts"), I changed the code to compare all pairs of peaks, regardless of
mass:
http://sourceforge.net/p/mzmine/code/3347/
This change will be included in the next version of MZmine, so you will be able
to use the module to find negative adducts.
In the meantime, you can consider using the Fragment search module, if you have
MS/MS data.
Best regards,
Tomas
On Sep 11, 2014, at 16:48, Garrett,Timothy J
<tgarr...@ufl.edu<mailto:tgarr...@ufl.edu>> wrote:
I want to include a search for source induced fragments in mzmine. I tried
adding a loss of water or ammonia in the adduct search box, but none of the
source fragments I know of where identified.
1. I have Mzmine 2.11 installed on Mac OS X, 64 bit; I’m running Java version
1.6.0_65
2. Default script settings
3. Not running any R scripts
4. I added –17.06250 (M-NH3) as an option and checked it. I added –18.01506 as
an option and checked it. Searched for these adducts with 30 and 100% max
relative peak height and expected fragments did not get identified.
5. No error messages were reported, but anticipated peaks were not identified.
An example that should be identified based on my instrument conditions (Thermo
QE) is tryptophan (205.09735) and the source fragment (188.07058).
Thank you very much for your time involved in this.
Tim
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Tomas Pluskal
G0 Cell Unit, Okinawa Institute of Science and Technology Graduate University
1919-1 Tancha, Onna-son, Okinawa 904-0495, Japan
WWW: https://groups.oist.jp/g0
TEL: +81-98-966-8684
Fax: +81-98-966-2890
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Want excitement?
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