Hello,
Tim mentioned that what was going wrong with the alignment was not the
aligning procedure per se but that it wasn't aligning the correct chains,
as determined by the two selected peak lists (well, assuming the alignment
option is selected as well). So now it will align those two chains, so
should work.
Wayne
On Fri, 5 Apr 2013, Wayne Boucher wrote:
> Hello,
>
> It was the alignment which was going wrong, so Tim has changed the code so
> that the alignment is done better now.
>
> Wayne
>
> On Tue, 2 Apr 2013, Vitaliy wrote:
>
>> Hello,
>>
>> I used Shift Differences tool in my project a lot. But now it does not work
>> for me for some peak lists. I am trying to compare HSQCs of several
>> constructs with each of them defined as a separate MS. Initially of course,
>> I get the empty Shift Difference table but after selecting 'Use sequence
>> alignment' the following output in the shell appears and the table is empty
>> anyway:
>> 525.0 <ccp.molecule.MolSystem.Chain ['MS13', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS1n', 'A']>
>> 1198.0 <ccp.molecule.MolSystem.Chain ['MS13', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS12n', 'A']>
>> 1299.0 <ccp.molecule.MolSystem.Chain ['MS13', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS12', 'A']>
>> 637.0 <ccp.molecule.MolSystem.Chain ['MS13', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS1', 'A']>
>> 1198.0 <ccp.molecule.MolSystem.Chain ['MS12n', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS13', 'A']>
>> 542.0 <ccp.molecule.MolSystem.Chain ['MS12n', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS1n', 'A']>
>> 1188.0 <ccp.molecule.MolSystem.Chain ['MS12n', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS12', 'A']>
>> 648.0 <ccp.molecule.MolSystem.Chain ['MS12n', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS1', 'A']>
>> 525.0 <ccp.molecule.MolSystem.Chain ['MS1n', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS13', 'A']>
>> 542.0 <ccp.molecule.MolSystem.Chain ['MS1n', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS12n', 'A']>
>> 525.0 <ccp.molecule.MolSystem.Chain ['MS1n', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS12', 'A']>
>> 631.0 <ccp.molecule.MolSystem.Chain ['MS1n', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS1', 'A']>
>> 1299.0 <ccp.molecule.MolSystem.Chain ['MS12', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS13', 'A']>
>> 525.0 <ccp.molecule.MolSystem.Chain ['MS12', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS1n', 'A']>
>> 1188.0 <ccp.molecule.MolSystem.Chain ['MS12', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS12n', 'A']>
>> 637.0 <ccp.molecule.MolSystem.Chain ['MS12', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS1', 'A']>
>> 637.0 <ccp.molecule.MolSystem.Chain ['MS1', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS13', 'A']>
>> 631.0 <ccp.molecule.MolSystem.Chain ['MS1', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS1n', 'A']>
>> 648.0 <ccp.molecule.MolSystem.Chain ['MS1', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS12n', 'A']>
>> 637.0 <ccp.molecule.MolSystem.Chain ['MS1', 'A']>
>> <ccp.molecule.MolSystem.Chain ['MS12', 'A']>
>>
>> Could you please help me figure out the problem.
>>
>> Thank you,
>> Vitaliy
>>
>
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