Hallo, I want to add something to the error described above:
The correct precursor mass would be 743.54. A look into the MS/MS spectrum of 744.55 reveals also a wrong precursor mass - namely 742.5391. We think it might come from a kind of automatic isotopic clustering. Is this done by readw or by the thermo-libraries? Is it possible to switch this off? We would appriciate very much your help on that, since this incorrect notion of precursor masses in the mzXML leads to wrong results in our software. Writing a workaround on that would be very time consuming. thank you for your help and kind regards, Ronny Herzog On Sep 6, 2:27 pm, Dominik Schwudke <[email protected]> wrote: > Hallo, > > I have problem in the conversion of .raw files to mzXML with readw.exe. > I have observed that in my complex samples wrong precusor masses are > assigned. > > Here one example: > > <scan num="17" > msLevel="2" > peaksCount="20" > polarity="-" > scanType="Full" > filterLine="ITMS - c NSI d Full ms2 [email protected] [50.00-755.00]" > retentionTime="PT173.537S" > lowMz="140.075" > highMz="744.208" > basePeakMz="743.461" > basePeakIntensity="3062.26" > totIonCurrent="5392.25" > collisionEnergy="21" > > <precursorMz precursorIntensity="518823" precursorCharge="1" > activationMethod="PQD" >742.53875732</precursorMz> > <peaks precision="32" > byteOrder="network" > contentType="m/z-int" > compressionType="none" > compressedLen="0" > >QwwTJECWpu1DRCzTQI6UNkN9LWhACBJpQ4WhrkF77EZDhiVUQMXt9kOMqdFEmB26Q40pnEQ/DXdDk7vKQN3uzUOUOkRBDZl6Q5q4TkAD2xVD5iz9QXdOq0Pmu5ZBpkQSQ+85U0LTIyND77R7QuHiLUP2vzNAAKBwRCUxu0CKXzZEJV9YQZWfu0Qu4S9AK0qJRDndhEU/ZDpEOg1NQXUN1w==</peaks> > </scan> > > Is somewhere a MS/MS grouping default set? How can I fix this error. > > best > Dominiik > > -- > Dr. Dominik Schwudke > Group Leader > > National Centre for Biological Sciences > Tata Institute of Fundamental Research > GKVK, Bellary Road, > Bangalore 560065, India > > Phone +91-80 – 23666499 > [email protected] --~--~---------~--~----~------------~-------~--~----~ You received this message because you are subscribed to the Google Groups "spctools-discuss" group. To post to this group, send email to [email protected] To unsubscribe from this group, send email to [email protected] For more options, visit this group at http://groups.google.com/group/spctools-discuss?hl=en -~----------~----~----~----~------~----~------~--~---
