We have three LC/MS chromatograms collected on a QE instrument. We are looking
for ions in Chromatogram 1 that are not present in either Chromatograms 2 and
3. Other than manually interrogating the data sets is there some more
convenient/automated approach to this problem? Any and all advice will be
appreciated.
Kym
Kym Francis Faull, Ph.D.
Director, Pasarow Mass Spectrometry Laboratory
Jane and Terry Semel Institute for Neuroscience and Human Behavior at UCLA
Professor Emeritus, Department of Psychiatry and Biobehavioral Sciences
David Geffen School of Medicine at UCLA
Telephone: (310) 206 7881 (office)
Telephone: (310) 206 7886 (laboratory)
Facsimile: (310) 206 2161
Electronic mail: <email obscured> <email obscured>>
SIEVE from Thermo had a function like this. But I don't know how well it
works. Thermo stopped supporting it lately, but it's probably worth trying.
'
Rest of post
Yan
On Thu, Aug 29, 2019 at 1:00 PM Kym Faull <email obscured>> wrote:
> ― 1 file link ―
>
> We have three LC/MS chromatograms collected on a QE instrument. We are
> looking for ions in Chromatogram 1 that are not present in either
> Chromatograms 2 and 3. Other than manually interrogating the data sets is
> there some more convenient/automated approach to this problem? Any and all
> advice will be appreciated.
>
> Kym
>
> Kym Francis Faull, Ph.D.
> Director, Pasarow Mass Spectrometry Laboratory
> Jane and Terry Semel Institute for Neuroscience and Human Behavior at UCLA
> Professor Emeritus, Department of Psychiatry and Biobehavioral Sciences
> David Geffen School of Medicine at UCLA
> Telephone: (310) 206 7881 (office)
> Telephone: (310) 206 7886 (laboratory)
> Facsimile: (310) 206 2161
> Electronic mail: <email obscured> <email obscured>>
>
>
>
>
>
>
>
>
> ― 1 file ―
>
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Hi Kym,
You could you use TraceFinder (or the older ExactFinder). If you use
chromatogram 2 as the background to be subtracted, you will get the
differences. You'd need to do this for both the #2 and #3 chromatograms and
then compare the resulting list. You can do this with Compound Discoverer,
too, but I'm pretty sure it can only have 1 file as the background, as well.
If this is one-off case, you could get in the software on a trial basis for 1
or 3 months, whatever they do.
Best regards,
Margaret Coe
Senior Research Technician
Equity Committee Chair
Liggins Institute
DDI +64 9 923 3432 Ext 83432 E <email obscured>
W liggins.auckland.ac.nz A The University of Auckland, Building 503,
Level 2, 85 Park Road, Auckland P Private Bag 92019, Auckland 1142, NZ
Rest of post
-----Original Message-----
From: ABRF Discussion Forum <email obscured>> On Behalf Of Kym Faull
Sent: Friday, 30 August 2019 5:00 AM
To: <email obscured>
Cc: Li, Shen <email obscured>>
Subject: [ABRF Discussion Forum] A question about data analysis on Thermo
software
― 1 file link ―
We have three LC/MS chromatograms collected on a QE instrument. We are looking
for ions in Chromatogram 1 that are not present in either Chromatograms 2 and
3. Other than manually interrogating the data sets is there some more
convenient/automated approach to this problem? Any and all advice will be
appreciated.
Kym
Kym Francis Faull, Ph.D.
Director, Pasarow Mass Spectrometry Laboratory Jane and Terry Semel Institute
for Neuroscience and Human Behavior at UCLA Professor Emeritus, Department of
Psychiatry and Biobehavioral Sciences David Geffen School of Medicine at UCLA
Telephone: (310) 206 7881 (office)
Telephone: (310) 206 7886 (laboratory)
Facsimile: (310) 206 2161
Electronic mail: <email obscured> <email obscured>>
― 1 file ―
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Skyline (https://skyline.ms) should be a nice way to find any set of compounds
or defined masses in any number of chromatograms, in a vendor neutral and
shareable format.
Rest of post
Cheers
Will
-----Original Message-----
From: ABRF Discussion Forum <email obscured>> On Behalf Of Margaret Coe
Sent: Thursday, August 29, 2019 4:52 PM
To: <email obscured>
Subject: Re: [ABRF Discussion Forum] A question about data analysis on Thermo
software
Hi Kym,
You could you use TraceFinder (or the older ExactFinder). If you use
chromatogram 2 as the background to be subtracted, you will get the
differences. You'd need to do this for both the #2 and #3 chromatograms and
then compare the resulting list. You can do this with Compound Discoverer,
too, but I'm pretty sure it can only have 1 file as the background, as well.
If this is one-off case, you could get in the software on a trial basis for 1
or 3 months, whatever they do.
Best regards,
Margaret Coe
Senior Research Technician
Equity Committee Chair
Liggins Institute
DDI +64 9 923 3432 Ext 83432 E <email obscured> W liggins.auckland.ac.nz A
The University of Auckland, Building 503, Level 2, 85 Park Road, Auckland P
Private Bag 92019, Auckland 1142, NZ
-----Original Message-----
From: ABRF Discussion Forum <email obscured>> On Behalf Of Kym Faull
Sent: Friday, 30 August 2019 5:00 AM
To: <email obscured>
Cc: Li, Shen <email obscured>>
Subject: [ABRF Discussion Forum] A question about data analysis on Thermo
software
― 1 file link ―
We have three LC/MS chromatograms collected on a QE instrument. We are looking
for ions in Chromatogram 1 that are not present in either Chromatograms 2 and
3. Other than manually interrogating the data sets is there some more
convenient/automated approach to this problem? Any and all advice will be
appreciated.
Kym
Kym Francis Faull, Ph.D.
Director, Pasarow Mass Spectrometry Laboratory Jane and Terry Semel Institute
for Neuroscience and Human Behavior at UCLA Professor Emeritus, Department of
Psychiatry and Biobehavioral Sciences David Geffen School of Medicine at UCLA
Telephone: (310) 206 7881 (office)
Telephone: (310) 206 7886 (laboratory)
Facsimile: (310) 206 2161
Electronic mail: <email obscured> <email obscured>>
― 1 file ―
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