Re: [spctools-discuss] spectrast produces empty output file

2017-10-20 Thread Hannes Röst
Dear Eric I see now the same thing: $ /home/hr/openmsall/source/THIRDPARTY/Linux/64bit//spectrast -V -sLtestLib.splib spectra.mzXML SpectraST started at Sat Oct 21 02:18:54 2017. VERBOSE MODE... Library File loaded: "testLib.splib". Sorting query spectra in all mzXML files by precursor m/z before

Re: [spctools-discuss] Re: TPP 4.7.1 ASAPratio taking hours Qexactive data (Win7 64 bits 8GB RAM)

2014-12-02 Thread Hannes Röst
Hi One way to combine search engines outside the MaxQuant environment with good quantification algorithms is the OpenMS package. This might be a sensible way to go if you like to combine multiple search eninges and the TPP search workflow with an alternative open-source quantification engine. I am

Fwd: [spctools-discuss] Thermo fusion data process

2014-06-13 Thread Hannes Röst
Hi Zhang This looks like a proteowizard error during conversion in the SpectrumList_Thermo, so I am cross-posting this to the proteowizard support list (supp...@proteowizard.org). Hannes -- Forwarded message -- From: Date: 12 June 2014 03:53 Subject: [spctools-discuss] Thermo

Re: [spctools-discuss] SpectraST

2014-05-28 Thread Hannes Röst
Hi Krishan there is quite an extensive documentation on the wiki, did you already check whether your problem is answered there? See http://tools.proteomecenter.org/wiki/index.php?title=Software:SpectraST I am not a developer of SpectraST but a fellow user. Maybe if you post your problem, somebody

Re: [spctools-discuss] TPP translation code

2014-04-29 Thread Hannes Röst
Hi Rachel sorry, I dont know enough about the TPP and these programs to answer these questions. However, there are multiple translation tables but I guess that most of the tools would use the canonical one. Maybe you should try the spctools list? Hannes On 29 April 2014 05:38, Rachel wrote: >

Re: [spctools-discuss] FDR calculation in TPP

2014-04-28 Thread Hannes Röst
Dear Bo One software useful for this purpose is Mayu, see http://proteomics.ethz.ch/muellelu/web/LukasReiter/Mayu/ or the TPP (it should be packaged with the TPP). Hannes On 24 April 2014 15:53, Bo wrote: > Hi, > Does anyone know TPP how to calculate the PSM-level FDR and peptide-level > FDR? >

Re: [spctools-discuss] label-free quantification

2014-04-22 Thread Hannes Röst
Hi Rachel Abacus and Qspec are for spectral count label-free quantification, if you want MS1 intensity-based quantification you might want to look into SuperHirn http://tools.proteomecenter.org/wiki/index.php?title=Software:SuperHirn or OpenMS http://openms.de packages. Hannes On 22 April 2014

Re: [spctools-discuss] Can PeptideProphet and iProphet succeed with few matched decoys?

2014-04-04 Thread Hannes Röst
Eric > > > -Original Message- > From: spctools-discuss@googlegroups.com > [mailto:spctools-discuss@googlegroups.com] On Behalf Of Hannes Röst > Sent: Friday, April 04, 2014 1:27 AM > To: spctools-discuss@googlegroups.com > Subject: Re: [spctools-discuss] Can PeptideProphet and

Re: [spctools-discuss] Can PeptideProphet and iProphet succeed with few matched decoys?

2014-04-04 Thread Hannes Röst
oy to non-decoy ratio is satisfactory for FDR modelling, in > your experience? > > Vadim > > On Apr 3, 2014, at 11:28 AM, Hannes Röst wrote: > >> Hi Vadim >> >> This will most likely _not_ work. It would probably be better if you >> do not filter before xin

Re: [spctools-discuss] Can PeptideProphet and iProphet succeed with few matched decoys?

2014-04-03 Thread Hannes Röst
Hi Vadim This will most likely _not_ work. It would probably be better if you do not filter before xinteract but give it the full X!Tandem output and then filter afterwards based on the computed probabilities. This way you also might increase the total number of retained hits at a fixed FDR. Hann

Re: [spctools-discuss] protein and peptide FDR

2014-04-01 Thread Hannes Röst
Hi Luciana One tool that might fulfil criteria 1 would be Mayu that is also part of the TPP, see http://proteomics.ethz.ch/muellelu/web/LukasReiter/Mayu/ - it will calculate a new PSM score cutoff based on the input data (using the decoys) and compute a PSM score cutoff that is equivalent to a cer

Re: [spctools-discuss] Re: A question about pepXML files.

2014-02-13 Thread Hannes Röst
The main error seems to be that the processing engine is not recognized running: "/usr/local/apps/tpp/bin/PeptideProphetParser 'interact.pep.xml'" (OpenMS/ConsensusID) error: engine OpenMS/ConsensusID not recognized which seems to result from the attribute search_engine="OpenMS/ConsensusID" how

Re: [spctools-discuss] Re: How to extract the intensities for peaks with a specific m/z from the mzxml file

2014-01-22 Thread Hannes Röst
Hi Jason We just completed the final release last August and published the paper these days, so pyOpenMS has not been around that long. I hope it is useful and stays useful to the community. If you have comments or suggestions, please just send me an email :-) Hannes On 22 January 2014 19:41, J

Re: [spctools-discuss] Re: How to extract the intensities for peaks with a specific m/z from the mzxml file

2014-01-22 Thread Hannes Röst
Hi Liang For easy handling of mzXML, you can also use pyopenms import pyopenms exp = pyopenms.MSExperiment() pyopenms.FileHandler().loadExperiment(filepath, exp) for spectrum in exp: for peak in spectrum: print peak.getMZ(), peak.getIntensity() It is based on the OpenMS package and is avai

Re: [spctools-discuss] How to calculate offset for each scan in mzXML file

2013-12-14 Thread Hannes Röst
Hi There is a .xsd file that specifies and documents the meaning of the tags http://sashimi.sourceforge.net/schema_revision/mzXML_3.2/mzXML_3.2.xsd in this case the sha1 of the current mzxml file is defined as "sha-1 sum for this file (from the beginning of the file up to (and including) the op