Re: [spctools-discuss] problem to removing spectra from mzXML and to use indexmzXML afterwards

2010-03-25 Thread Andreas Quandt
Hey Jimmy, hello Brian,

Many thanks for your help!
Jimmy was right, problem was tha I used an XML parser which
'prettyfied' the file.
By changing to a text parser everthung worked out properly.
Also by using a text parser, it is not any longer necessary to use the
indexmzxml program any longer.

Cheers
Andreas



On Mar 23, 2010, at 10:55 PM, Jimmy Eng  wrote:

> Andreas,
>
> When I modified your file get rid of all whitespace between the
>  tags, the MzXML2Search program subsequently ran fine.
>
> change:
>   
>  Q0BLmUBez4BDSRBhQQDRN0NN...w==
>  
>
> to:
>pairOrder="m/z-int">Q0BLmUBez4BDSRBhQQDRN0NN...w==
>
> and then re-index.
>
>
> On Tue, Mar 23, 2010 at 2:29 PM, Jimmy Eng  wrote:
>> Andreas,
>>
>> I don't believe Brian or any other helpful external person can access
>> the files when you place it in ISB's ftp site.
>>
>> Anyways, the ramp parser is frail and finicky and expects an mzXML to
>> be formatted just the way it expects.  Your modified mzXML has a lot
>> of formatting changes.  The biggest difference I notice is the base64
>> encoded peak list normally begins right after the closing "> ...>" tag but your new file has a newline and whitespace between the
>> closing '>' and before the base64 starts.
>>
>> I can see why MzXML2Search might die because of this change but
>> interestingly readmzXML, which uses same ramp parser, seems fine.
>> I'm
>> spending a little time on this just 'cause I find it interesting ...
>> maybe the files can be posted to a more accessible area if others
>> wish
>> to look too.
>>
>> - Jimmy
>>
>> On Tue, Mar 23, 2010 at 1:57 PM, Andreas Quandt
>>  wrote:
>>> hey brian,
>>>
>>> nice to hear from you too and also thanks for picking up on this :-)
>>> according to xmlwf the modified.mzXML is valid.
>>> i uploaded both, original.mzXML and modified.mzXML to
>>> ftp.systemsbiology.net/incoming.
>>> it would be great if you guys could spare some time to help me
>>> with this as
>>> i am completely clueless about what i am doing wrong.
>>>
>>> cheers,
>>> andreas
>>>
>>> On Tue, Mar 23, 2010 at 9:25 PM, Brian Pratt >> >
>>> wrote:

 Does the file pass general XML validation?  That is, did you
 possibly
 damage it structurally?

 It's hard to discuss these things without looking at the actual
 file, can
 you upload to the group's files area?

 Brian

 On Tue, Mar 23, 2010 at 1:20 PM, Andreas Quandt >>> >
 wrote:
>
> hey luis,
>
> nice to hear from you and many thanks for your fast answer!
> unfortunately this does not do the trick :-(
>
> i renumbered the scans starting from 1 (for ms1 and ms2 in
> ascending
> order),
> ran indexmzXML on the file (successfully) and
> tried 'MzXML2Search -mgf' afterwards.
> and then MzXML2Search fails with an segmentation fault:
>
> $ /usr/local/apps/tpp/bin/MzXML2Search -mgf  modified.mzXML
>
> output mode selected: Mascot Generic Format
>  MzXML2Search - Mascot Generic Format
>
>  Reading modified.mzXML
>  Getting the index offset
>  Reading the index
>  scan:34  000%Segmentation fault
>
> Do you have any further ideas?
>
> cheers,
> andreas
>
>
>
>
>
> On Tue, Mar 23, 2010 at 5:49 PM, Luis Mendoza
>  wrote:
>>
>> Hi Andreas,
>> You may need to re-number the indices so that the scans start
>> at 1
>> have no gaps between subsequent ones, as well as adjust the
>> total scan
>> count in the header of the file.  Then apply the re-indexing.
>>
>> Hope this helps,
>> --Luis
>>
>>
>>
>> On Tue, Mar 23, 2010 at 9:46 AM, Andreas Quandt
>>  wrote:
>>> dear list,
>>>
>>> i modified some of my mzXML files by removing ms2 spectra
>>> which did
>>> not
>>> fulfill certain criteria.
>>> afterwards i tried to analyze them via xtandem but got error
>>> messages
>>> like
>>> "might be a corrupted file".
>>> to overcome this problem i used indexmzXML which corrected the
>>> index
>>> by
>>> generating a new mzXML file.
>>> unfortunately this did not solve the problem as neither
>>> xtandem nor
>>> mzxml2search where accepting the modified mzXML files as correct
>>> input.
>>>
>>> hence, i was wondering if there is either a better way to
>>> remove my
>>> ms2
>>> scans from the file or if i am using indexmzXML not in a
>>> proper way?
>>>
>>> cheers,
>>> andreas
>>>
>>> --
>>> You received this message because you are subscribed to the
>>> Google
>>> Groups
>>> "spctools-discuss" group.
>>> To post to this group, send email to
>>> spctools-disc...@googlegroups.com.
>>> To unsubscribe from this group, send email to
>>> spctools-discuss+unsubscr...@googlegroups.com.
>>> For more options, visit this group at
>>> http://groups.google.com/

Re: [spctools-discuss] problem to removing spectra from mzXML and to use indexmzXML afterwards

2010-03-23 Thread Jimmy Eng
Andreas,

When I modified your file get rid of all whitespace between the
 tags, the MzXML2Search program subsequently ran fine.

change:
   
  Q0BLmUBez4BDSRBhQQDRN0NN...w==
  

to:
   Q0BLmUBez4BDSRBhQQDRN0NN...w==

and then re-index.


On Tue, Mar 23, 2010 at 2:29 PM, Jimmy Eng  wrote:
> Andreas,
>
> I don't believe Brian or any other helpful external person can access
> the files when you place it in ISB's ftp site.
>
> Anyways, the ramp parser is frail and finicky and expects an mzXML to
> be formatted just the way it expects.  Your modified mzXML has a lot
> of formatting changes.  The biggest difference I notice is the base64
> encoded peak list normally begins right after the closing " ...>" tag but your new file has a newline and whitespace between the
> closing '>' and before the base64 starts.
>
> I can see why MzXML2Search might die because of this change but
> interestingly readmzXML, which uses same ramp parser, seems fine.  I'm
> spending a little time on this just 'cause I find it interesting ...
> maybe the files can be posted to a more accessible area if others wish
> to look too.
>
> - Jimmy
>
> On Tue, Mar 23, 2010 at 1:57 PM, Andreas Quandt
>  wrote:
>> hey brian,
>>
>> nice to hear from you too and also thanks for picking up on this :-)
>> according to xmlwf the modified.mzXML is valid.
>> i uploaded both, original.mzXML and modified.mzXML to
>> ftp.systemsbiology.net/incoming.
>> it would be great if you guys could spare some time to help me with this as
>> i am completely clueless about what i am doing wrong.
>>
>> cheers,
>> andreas
>>
>> On Tue, Mar 23, 2010 at 9:25 PM, Brian Pratt 
>> wrote:
>>>
>>> Does the file pass general XML validation?  That is, did you possibly
>>> damage it structurally?
>>>
>>> It's hard to discuss these things without looking at the actual file, can
>>> you upload to the group's files area?
>>>
>>> Brian
>>>
>>> On Tue, Mar 23, 2010 at 1:20 PM, Andreas Quandt 
>>> wrote:

 hey luis,

 nice to hear from you and many thanks for your fast answer!
 unfortunately this does not do the trick :-(

 i renumbered the scans starting from 1 (for ms1 and ms2 in ascending
 order),
 ran indexmzXML on the file (successfully) and
 tried 'MzXML2Search -mgf' afterwards.
 and then MzXML2Search fails with an segmentation fault:

 $ /usr/local/apps/tpp/bin/MzXML2Search -mgf  modified.mzXML

 output mode selected: Mascot Generic Format
  MzXML2Search - Mascot Generic Format

  Reading modified.mzXML
  Getting the index offset
  Reading the index
  scan:    34  000%Segmentation fault

 Do you have any further ideas?

 cheers,
 andreas





 On Tue, Mar 23, 2010 at 5:49 PM, Luis Mendoza
  wrote:
>
> Hi Andreas,
> You may need to re-number the indices so that the scans start at 1
> have no gaps between subsequent ones, as well as adjust the total scan
> count in the header of the file.  Then apply the re-indexing.
>
> Hope this helps,
> --Luis
>
>
>
> On Tue, Mar 23, 2010 at 9:46 AM, Andreas Quandt
>  wrote:
> > dear list,
> >
> > i modified some of my mzXML files by removing ms2 spectra which did
> > not
> > fulfill certain criteria.
> > afterwards i tried to analyze them via xtandem but got error messages
> > like
> > "might be a corrupted file".
> > to overcome this problem i used indexmzXML which corrected the index
> > by
> > generating a new mzXML file.
> > unfortunately this did not solve the problem as neither xtandem nor
> > mzxml2search where accepting the modified mzXML files as correct
> > input.
> >
> > hence, i was wondering if there is either a better way to remove my
> > ms2
> > scans from the file or if i am using indexmzXML not in a proper way?
> >
> > cheers,
> > andreas
> >
> > --
> > You received this message because you are subscribed to the Google
> > Groups
> > "spctools-discuss" group.
> > To post to this group, send email to
> > spctools-disc...@googlegroups.com.
> > To unsubscribe from this group, send email to
> > spctools-discuss+unsubscr...@googlegroups.com.
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> >
>
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Re: [spctools-discuss] problem to removing spectra from mzXML and to use indexmzXML afterwards

2010-03-23 Thread Jimmy Eng
Andreas,

I don't believe Brian or any other helpful external person can access
the files when you place it in ISB's ftp site.

Anyways, the ramp parser is frail and finicky and expects an mzXML to
be formatted just the way it expects.  Your modified mzXML has a lot
of formatting changes.  The biggest difference I notice is the base64
encoded peak list normally begins right after the closing "" tag but your new file has a newline and whitespace between the
closing '>' and before the base64 starts.

I can see why MzXML2Search might die because of this change but
interestingly readmzXML, which uses same ramp parser, seems fine.  I'm
spending a little time on this just 'cause I find it interesting ...
maybe the files can be posted to a more accessible area if others wish
to look too.

- Jimmy

On Tue, Mar 23, 2010 at 1:57 PM, Andreas Quandt
 wrote:
> hey brian,
>
> nice to hear from you too and also thanks for picking up on this :-)
> according to xmlwf the modified.mzXML is valid.
> i uploaded both, original.mzXML and modified.mzXML to
> ftp.systemsbiology.net/incoming.
> it would be great if you guys could spare some time to help me with this as
> i am completely clueless about what i am doing wrong.
>
> cheers,
> andreas
>
> On Tue, Mar 23, 2010 at 9:25 PM, Brian Pratt 
> wrote:
>>
>> Does the file pass general XML validation?  That is, did you possibly
>> damage it structurally?
>>
>> It's hard to discuss these things without looking at the actual file, can
>> you upload to the group's files area?
>>
>> Brian
>>
>> On Tue, Mar 23, 2010 at 1:20 PM, Andreas Quandt 
>> wrote:
>>>
>>> hey luis,
>>>
>>> nice to hear from you and many thanks for your fast answer!
>>> unfortunately this does not do the trick :-(
>>>
>>> i renumbered the scans starting from 1 (for ms1 and ms2 in ascending
>>> order),
>>> ran indexmzXML on the file (successfully) and
>>> tried 'MzXML2Search -mgf' afterwards.
>>> and then MzXML2Search fails with an segmentation fault:
>>>
>>> $ /usr/local/apps/tpp/bin/MzXML2Search -mgf  modified.mzXML
>>>
>>> output mode selected: Mascot Generic Format
>>>  MzXML2Search - Mascot Generic Format
>>>
>>>  Reading modified.mzXML
>>>  Getting the index offset
>>>  Reading the index
>>>  scan:    34  000%Segmentation fault
>>>
>>> Do you have any further ideas?
>>>
>>> cheers,
>>> andreas
>>>
>>>
>>>
>>>
>>>
>>> On Tue, Mar 23, 2010 at 5:49 PM, Luis Mendoza
>>>  wrote:

 Hi Andreas,
 You may need to re-number the indices so that the scans start at 1
 have no gaps between subsequent ones, as well as adjust the total scan
 count in the header of the file.  Then apply the re-indexing.

 Hope this helps,
 --Luis



 On Tue, Mar 23, 2010 at 9:46 AM, Andreas Quandt
  wrote:
 > dear list,
 >
 > i modified some of my mzXML files by removing ms2 spectra which did
 > not
 > fulfill certain criteria.
 > afterwards i tried to analyze them via xtandem but got error messages
 > like
 > "might be a corrupted file".
 > to overcome this problem i used indexmzXML which corrected the index
 > by
 > generating a new mzXML file.
 > unfortunately this did not solve the problem as neither xtandem nor
 > mzxml2search where accepting the modified mzXML files as correct
 > input.
 >
 > hence, i was wondering if there is either a better way to remove my
 > ms2
 > scans from the file or if i am using indexmzXML not in a proper way?
 >
 > cheers,
 > andreas
 >
 > --
 > You received this message because you are subscribed to the Google
 > Groups
 > "spctools-discuss" group.
 > To post to this group, send email to
 > spctools-disc...@googlegroups.com.
 > To unsubscribe from this group, send email to
 > spctools-discuss+unsubscr...@googlegroups.com.
 > For more options, visit this group at
 > http://groups.google.com/group/spctools-discuss?hl=en.
 >

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>>>
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>>
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Re: [spctools-discuss] problem to removing spectra from mzXML and to use indexmzXML afterwards

2010-03-23 Thread Andreas Quandt
hey brian,

nice to hear from you too and also thanks for picking up on this :-)
according to xmlwf the modified.mzXML is valid.
i uploaded both, original.mzXML and modified.mzXML to
ftp.systemsbiology.net/incoming.
it would be great if you guys could spare some time to help me with this as
i am completely clueless about what i am doing wrong.

cheers,
andreas

On Tue, Mar 23, 2010 at 9:25 PM, Brian Pratt wrote:

> Does the file pass general XML validation?  That is, did you possibly
> damage it structurally?
>
> It's hard to discuss these things without looking at the actual file, can
> you upload to the group's files area?
>
> Brian
>
> On Tue, Mar 23, 2010 at 1:20 PM, Andreas Quandt 
> wrote:
>
>> hey luis,
>>
>> nice to hear from you and many thanks for your fast answer!
>> unfortunately this does not do the trick :-(
>>
>> i renumbered the scans starting from 1 (for ms1 and ms2 in ascending
>> order),
>> ran indexmzXML on the file (successfully) and
>> tried 'MzXML2Search -mgf' afterwards.
>> and then MzXML2Search fails with an segmentation fault:
>>
>> $ /usr/local/apps/tpp/bin/MzXML2Search -mgf  modified.mzXML
>>
>> output mode selected: Mascot Generic Format
>>  MzXML2Search - Mascot Generic Format
>>
>>  Reading modified.mzXML
>>  Getting the index offset
>>  Reading the index
>>  scan:34  000%Segmentation fault
>>
>> Do you have any further ideas?
>>
>> cheers,
>> andreas
>>
>>
>>
>>
>>
>>
>> On Tue, Mar 23, 2010 at 5:49 PM, Luis Mendoza <
>> lmend...@systemsbiology.org> wrote:
>>
>>> Hi Andreas,
>>> You may need to re-number the indices so that the scans start at 1
>>> have no gaps between subsequent ones, as well as adjust the total scan
>>> count in the header of the file.  Then apply the re-indexing.
>>>
>>> Hope this helps,
>>> --Luis
>>>
>>>
>>>
>>> On Tue, Mar 23, 2010 at 9:46 AM, Andreas Quandt
>>>  wrote:
>>> > dear list,
>>> >
>>> > i modified some of my mzXML files by removing ms2 spectra which did not
>>> > fulfill certain criteria.
>>> > afterwards i tried to analyze them via xtandem but got error messages
>>> like
>>> > "might be a corrupted file".
>>> > to overcome this problem i used indexmzXML which corrected the index by
>>> > generating a new mzXML file.
>>> > unfortunately this did not solve the problem as neither xtandem nor
>>> > mzxml2search where accepting the modified mzXML files as correct input.
>>> >
>>> > hence, i was wondering if there is either a better way to remove my ms2
>>> > scans from the file or if i am using indexmzXML not in a proper way?
>>> >
>>> > cheers,
>>> > andreas
>>> >
>>> > --
>>> > You received this message because you are subscribed to the Google
>>> Groups
>>> > "spctools-discuss" group.
>>> > To post to this group, send email to spctools-discuss@googlegroups.com
>>> .
>>> > To unsubscribe from this group, send email to
>>> > spctools-discuss+unsubscr...@googlegroups.com
>>> .
>>> > For more options, visit this group at
>>> > http://groups.google.com/group/spctools-discuss?hl=en.
>>> >
>>>
>>> --
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>>>
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Re: [spctools-discuss] problem to removing spectra from mzXML and to use indexmzXML afterwards

2010-03-23 Thread Brian Pratt
Does the file pass general XML validation?  That is, did you possibly damage
it structurally?

It's hard to discuss these things without looking at the actual file, can
you upload to the group's files area?

Brian

On Tue, Mar 23, 2010 at 1:20 PM, Andreas Quandt wrote:

> hey luis,
>
> nice to hear from you and many thanks for your fast answer!
> unfortunately this does not do the trick :-(
>
> i renumbered the scans starting from 1 (for ms1 and ms2 in ascending
> order),
> ran indexmzXML on the file (successfully) and
> tried 'MzXML2Search -mgf' afterwards.
> and then MzXML2Search fails with an segmentation fault:
>
> $ /usr/local/apps/tpp/bin/MzXML2Search -mgf  modified.mzXML
>
> output mode selected: Mascot Generic Format
>  MzXML2Search - Mascot Generic Format
>
>  Reading modified.mzXML
>  Getting the index offset
>  Reading the index
>  scan:34  000%Segmentation fault
>
> Do you have any further ideas?
>
> cheers,
> andreas
>
>
>
>
>
>
> On Tue, Mar 23, 2010 at 5:49 PM, Luis Mendoza  > wrote:
>
>> Hi Andreas,
>> You may need to re-number the indices so that the scans start at 1
>> have no gaps between subsequent ones, as well as adjust the total scan
>> count in the header of the file.  Then apply the re-indexing.
>>
>> Hope this helps,
>> --Luis
>>
>>
>>
>> On Tue, Mar 23, 2010 at 9:46 AM, Andreas Quandt
>>  wrote:
>> > dear list,
>> >
>> > i modified some of my mzXML files by removing ms2 spectra which did not
>> > fulfill certain criteria.
>> > afterwards i tried to analyze them via xtandem but got error messages
>> like
>> > "might be a corrupted file".
>> > to overcome this problem i used indexmzXML which corrected the index by
>> > generating a new mzXML file.
>> > unfortunately this did not solve the problem as neither xtandem nor
>> > mzxml2search where accepting the modified mzXML files as correct input.
>> >
>> > hence, i was wondering if there is either a better way to remove my ms2
>> > scans from the file or if i am using indexmzXML not in a proper way?
>> >
>> > cheers,
>> > andreas
>> >
>> > --
>> > You received this message because you are subscribed to the Google
>> Groups
>> > "spctools-discuss" group.
>> > To post to this group, send email to spctools-disc...@googlegroups.com.
>> > To unsubscribe from this group, send email to
>> > spctools-discuss+unsubscr...@googlegroups.com
>> .
>> > For more options, visit this group at
>> > http://groups.google.com/group/spctools-discuss?hl=en.
>> >
>>
>> --
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>> .
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>>
>>
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Re: [spctools-discuss] problem to removing spectra from mzXML and to use indexmzXML afterwards

2010-03-23 Thread Andreas Quandt
hey luis,

nice to hear from you and many thanks for your fast answer!
unfortunately this does not do the trick :-(

i renumbered the scans starting from 1 (for ms1 and ms2 in ascending order),
ran indexmzXML on the file (successfully) and
tried 'MzXML2Search -mgf' afterwards.
and then MzXML2Search fails with an segmentation fault:

$ /usr/local/apps/tpp/bin/MzXML2Search -mgf  modified.mzXML

output mode selected: Mascot Generic Format
 MzXML2Search - Mascot Generic Format

 Reading modified.mzXML
 Getting the index offset
 Reading the index
 scan:34  000%Segmentation fault

Do you have any further ideas?

cheers,
andreas





On Tue, Mar 23, 2010 at 5:49 PM, Luis Mendoza
wrote:

> Hi Andreas,
> You may need to re-number the indices so that the scans start at 1
> have no gaps between subsequent ones, as well as adjust the total scan
> count in the header of the file.  Then apply the re-indexing.
>
> Hope this helps,
> --Luis
>
>
>
> On Tue, Mar 23, 2010 at 9:46 AM, Andreas Quandt
>  wrote:
> > dear list,
> >
> > i modified some of my mzXML files by removing ms2 spectra which did not
> > fulfill certain criteria.
> > afterwards i tried to analyze them via xtandem but got error messages
> like
> > "might be a corrupted file".
> > to overcome this problem i used indexmzXML which corrected the index by
> > generating a new mzXML file.
> > unfortunately this did not solve the problem as neither xtandem nor
> > mzxml2search where accepting the modified mzXML files as correct input.
> >
> > hence, i was wondering if there is either a better way to remove my ms2
> > scans from the file or if i am using indexmzXML not in a proper way?
> >
> > cheers,
> > andreas
> >
> > --
> > You received this message because you are subscribed to the Google Groups
> > "spctools-discuss" group.
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Re: [spctools-discuss] problem to removing spectra from mzXML and to use indexmzXML afterwards

2010-03-23 Thread Luis Mendoza
Hi Andreas,
You may need to re-number the indices so that the scans start at 1
have no gaps between subsequent ones, as well as adjust the total scan
count in the header of the file.  Then apply the re-indexing.

Hope this helps,
--Luis



On Tue, Mar 23, 2010 at 9:46 AM, Andreas Quandt
 wrote:
> dear list,
>
> i modified some of my mzXML files by removing ms2 spectra which did not
> fulfill certain criteria.
> afterwards i tried to analyze them via xtandem but got error messages like
> "might be a corrupted file".
> to overcome this problem i used indexmzXML which corrected the index by
> generating a new mzXML file.
> unfortunately this did not solve the problem as neither xtandem nor
> mzxml2search where accepting the modified mzXML files as correct input.
>
> hence, i was wondering if there is either a better way to remove my ms2
> scans from the file or if i am using indexmzXML not in a proper way?
>
> cheers,
> andreas
>
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[spctools-discuss] problem to removing spectra from mzXML and to use indexmzXML afterwards

2010-03-23 Thread Andreas Quandt
dear list,

i modified some of my mzXML files by removing ms2 spectra which did not
fulfill certain criteria.
afterwards i tried to analyze them via xtandem but got error messages like
"might be a corrupted file".
to overcome this problem i used indexmzXML which corrected the index by
generating a new mzXML file.
unfortunately this did not solve the problem as neither xtandem nor
mzxml2search where accepting the modified mzXML files as correct input.

hence, i was wondering if there is either a better way to remove my ms2
scans from the file or if i am using indexmzXML not in a proper way?

cheers,
andreas

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