Re: [spctools-discuss] X!Tandem Cyclone with TPP for 64bit

2011-01-25 Thread Michael Hoopmann
First, I would try changing the "spectrum, threads" parameter to 8 to get the full use of your cpu. I'm assuming that the quad core is hyperthreaded, so that it appears to behave like an 8-core computer. That should put your usage up to 100%. Cheers, Mike On 1/25/2011 6:49 AM, Zac wrote: I a

Re: [spctools-discuss] running TPP on multi-core computer

2011-07-06 Thread Michael Hoopmann
Hi Qinzhe, I am assuming you are using X!Tandem to do the database searches. In that case, set the threads parameter in the X!Tandem params file to the number of cores you want to use: 2 Cheers, Mike On 7/5/2011 5:45 PM, Qinzhe Wang wrote: Hi everyone, I have installed TPP to perform datab

Re: [spctools-discuss] Analyst QS -wiff to mzML

2011-10-07 Thread Michael Hoopmann
Hi Bo, You could try using the msconvert tool from proteoWizard: http://proteowizard.sourceforge.net/downloads.shtml Cheers, Mike On 10/7/2011 5:23 AM, Bo Ek wrote: Hi! I'm collecting ms data (not ms/ms) from an Agilent MSD TOF instrument and get my rusult files in the format .wiff. Usually t

Re: [spctools-discuss] tandem2xml.exe gives error on 1 mzXML file

2012-01-17 Thread Michael Hoopmann
Hello, It appears you have a missing/bogus index in your .mzXML files. Try running indexmzXML on your .mzXML files, then repeat tandem2xml. Cheers, Mike On 1/17/2012 6:55 AM, Gabriel Gray wrote: Hi, We're getting the following error when running tandem2xml from the command line using TPP v4.1

Re: [spctools-discuss] Using MSFileReader API to Extract Information from Thermo RAW files

2012-08-27 Thread Michael Hoopmann
Hi Josh, Not all the methods are in the old interface. You need to access the latest methods from IXRawfile5. A good example of how to use this interface is in https://proteowizard.svn.sourceforge.net/svnroot/proteowizard/trunk/pwiz/pwiz_aux/msrc/utility/vendor_api/thermo/RawFile.cpp check the

Re: [spctools-discuss] Using MSFileReader API to Extract Information from Thermo RAW files

2012-08-31 Thread Michael Hoopmann
garding this issue, but I have not heard back yet. I have very little programming experience, so any troubleshooting suggestions are welcome. Thanks! Josh On Monday, August 27, 2012 5:01:48 PM UTC-5, Michael Hoopmann wrote: Hi Josh, Not all the methods are in the old interface. You

Re: [spctools-discuss] X!tandem High Res K-score

2013-05-13 Thread Michael Hoopmann
Hi OK, In the tandem params, you need to change: k-score to hrk-score Then I would recommend lowering the "spectrum, fragment monoisotopic mass error" values to something small and appropriate for hi-res data. Cheers, Mike On 5/12/2013 11:45 PM, 2kl...@gmail.com wrote: Hi All, Is the hi

Re: [spctools-discuss] mzXML files - zlib codec error with X!Tandem

2013-06-06 Thread Michael Hoopmann
Hi Avinash, Are you building from the TPP source or from the GPM source? The GPM support for the mzXML format is poorly (or hardly) implemented. It does not accept files that make use of some very basic features of the format. For the TPP version, we made several improvements to accept all mzX

Re: [spctools-discuss] A complicated but seems easy problem of inferring FDR in protein level

2013-11-27 Thread Michael Hoopmann
Hi Peter, No, what happens is that multiple true peptides will map to the same protein, but practically all false peptides will map singly to unique proteins. As a result, the protein FDR will likely be greater than 1%. Typically, if you do not perform some sort of protein level statistics, yo

Re: [spctools-discuss] Re: A complicated but seems easy problem of inferring FDR in protein level

2013-12-02 Thread Michael Hoopmann
Hi Peter, ProteinProphet uses the PeptideProphet results, so if many peptides in ProteinProphet show no phosphorylation, these peptides were identified this way in PeptideProphet. I am not sure how to answer your first question, as I know nothing about your actual data, and it is unlikely to b

Re: [spctools-discuss] combine FASTA files

2014-02-19 Thread Michael Hoopmann
Hi Zeyu, On a windows system, use the "type" command. For example: type file1.fasta file2.fasta > combined.fasta Cheers, Mike On 2/19/2014 9:14 AM, Joseph Slagel wrote: Zeyu, If your on a Linux system, there's the "cat" command: http://en.wikipedia.org/wiki/Cat_%28Unix%29 http://www.thegeeks

Re: [spctools-discuss] COMET issues

2015-01-28 Thread Michael Hoopmann
Hi Sebastian, It seems despite limiting the number of spectra, you still are running low on memory when running Comet. I am guessing that the spectra are high resolution and require a really small fragment_bin_tol? If this is not the case, let me know. Otherwise, try setting spectrum_batch_size

RE: [spctools-discuss] Comet search performance issue

2016-03-21 Thread Michael Hoopmann
Hi Bob, Brian mentioned something that brought stalled applications to mind. Sometimes a virus scanner can halt the application at its start without warning you, leaving it in limbo indefinitely. If you are using a virus scanner, you can try disabling it to see if it solves the problem. If so,

RE: [spctools-discuss] pepXML: aminoacid_modification elements in search_summary

2016-08-10 Thread Michael Hoopmann
I don’t require them in my software that reads pepXML because I don’t find these tags reliable, specifically in cases where they are missing. Like SpectraST, Kojak doesn’t export these either. Cheers, Mike From: spctools-discuss@googlegroups.com [mailto:spctools-discuss@googlegroups.com] O

RE: [spctools-discuss] TPP Search Software not working with generated mzML files

2017-08-07 Thread Michael Hoopmann
Hi Connor, In the example file you provided, I see that your 761801 points to the middle of the intensity array of scan 100 and not to the start of the indexList. Your actual indexListOffset looks to be 769983. The error message is because the indexListOffset needs to be set to the correct

RE: [spctools-discuss] Re: StPeter documentation

2017-12-14 Thread Michael Hoopmann
Manuscript is in review, but documentation is already under construction: http://tools.proteomecenter.org/wiki/index.php?title=Software:StPeter Cheers, Mike From: spctools-discuss@googlegroups.com [mailto:spctools-discuss@googlegroups.com] On Behalf Of Filippo GENOVESE Sent: Monday, Decembe

RE: [spctools-discuss] Selenocysteine in Kojak

2017-12-28 Thread Michael Hoopmann
The current release of Kojak doesn’t allow for this. However, I just uploaded these changes to the Kojak source tree: 1. Addition of selenocysteine to the amino acid canon (with mass 150.9536303). 2. Ability to add or change the mass of any alphabetical character with the new aa_ma

RE: [spctools-discuss] Selenocysteine in Kojak

2017-12-28 Thread Michael Hoopmann
: spctools-discuss@googlegroups.com Subject: RE: [spctools-discuss] Selenocysteine in Kojak Thanks, Mike. For a stupid GUI user, how can this be done? _ From: Michael Hoopmann <mailto:michael.hoopm...@systemsbiology.org> Sent: ‎28.‎12.‎2017 23:29 To: spctools-discuss@googlegrou

Re: [spctools-discuss] Re: StPeter documentation

2018-02-12 Thread Michael Hoopmann
Here is the publication: https://pubs.acs.org/doi/10.1021/acs.jproteome.7b00786 -- You received this message because you are subscribed to the Google Groups "spctools-discuss" group. To unsubscribe from this group and stop receiving emails from it, send an email to spctools-discuss+unsubscr...

RE: [spctools-discuss] Installing TPP 5.1.0 on RHEL 7 gives error

2018-02-14 Thread Michael Hoopmann
Hi Monica, Thanks for reporting the bug. I have a fix for the source tree, but sourceforge is having problems right now. You can add the fix manually, though, by going into CProteinAmbiguityGroup.cpp and changing: sprintf(dbid, "%s_%d", baseRef, proteinDetectionHypothesis->size()); to

RE: [spctools-discuss] StPeter blank values

2018-05-16 Thread Michael Hoopmann
Hi Alexander, It looks like the blanks belong to proteins in a group, possibly where there are no non-degenerate peptides for those proteins. It might be possible to perform the quantification if you allow degenerate peptides in the analysis with the –d option when you run StPeter. Cheers, Mi

[spctools-discuss] Re: General Questions on Protein Quantification with StPeter and coupling to output of SearchGUI

2018-05-22 Thread Michael Hoopmann
Hi Antonio, To use StPeter, you must perform peptide validation and protein inference first. These are done, minimally, with the PeptideProphet and ProteinProphet tools, respectively. They are needed because StPeter quantifies proteins, not peptides, and thus you need to first perform protein i

RE: [spctools-discuss] StPeter blank values

2018-05-25 Thread Michael Hoopmann
work. The entire SIn column appears as blank for all values (including the ones which were previously shown). I'm not sure if this is the intended output for the software or not. Thank you for your help! On Wednesday, May 16, 2018 at 5:36:33 PM UTC-4, Michael Hoopmann wrote: Hi Alexander,

[spctools-discuss] Re: TPP 5.1.0 installation fails

2018-06-01 Thread Michael Hoopmann
Hi Panos, Sorry for the slow reply - getting ready for ASMS... It seems there might be an order of operations issue with the make file. This might have occurred as a result of your previous partial builds. You can try to build the particular toolset that is giving you the problem by typing: mak

Re: [spctools-discuss] StPeter blank values

2018-06-01 Thread Michael Hoopmann
You can find the StPeter version by typing StPeter from a command line or looking back through your logs in the TPP interface. In any case, it might be that this latest feature of StPeter wasn't implemented at the time of release for version 5.1.0. I think it missed by six or eight weeks. That

[spctools-discuss] Re: Convert mgf to mzML/mzXML

2018-06-01 Thread Michael Hoopmann
I would use msconvert from proteoWizard, It's part of the TPP. The command line would look like this: >msconvert yourFile.mgf --mzML you can also simply type "msconvert" for examples of the many conversion options available to you. Cheers, Mike -- You received this message because you are su

[spctools-discuss] Re: Convert mgf to mzML/mzXML

2018-06-02 Thread Michael Hoopmann
No, there isn't a native tool for Linux that reads vendor formats. Unfortunately, vendor formats are proprietary and requires the vendor drivers to access those files and convert them. All of those drivers are Windows only, as the vendors have decided that is their platform of choice. Thermo wi

[spctools-discuss] Re: TPP 5.1.0 installation fails

2018-06-02 Thread Michael Hoopmann
Hi Panos, mzIMLDemo is a demonstration application of the mzIdentML support tools in TPP. It is non-essential and still in development, so you're right, it isn't necessary. That being said, it shouldn't be allowed to halt the build process. I suspect this will be fixed in TPP release 5.1.1. Chee

[spctools-discuss] Re: General Questions on Protein Quantification with StPeter and coupling to output of SearchGUI

2018-06-02 Thread Michael Hoopmann
ed as > coming from peptide *k,* and then for all *pn* peptides coming from > protein *K.* This total sum whould make protein's K SI. > > > Thanks for your help and time!! :) > > > Best > > > Antonio > > > onsdag den 23. maj 2018 kl.

[spctools-discuss] Re: General Questions on Protein Quantification with StPeter and coupling to output of SearchGUI

2018-06-04 Thread Michael Hoopmann
Hi Antonio, You are correct and you will need access to the MS2 spectra. Indeed, that is the incentive argued by Griffin, that MS2 fragment intensity gives some advantage to quantification in MS2-based methods for overlapping signals. However, there is a lot more literature out there (and far mo

[spctools-discuss] Re: Convert mgf to mzML/mzXML

2018-07-30 Thread Michael Hoopmann
t; still only possible through mono or a windows vm? How does your group at > ISB handle this and which VM setup do you recommend? > > Best, > > Adam > > On Saturday, June 2, 2018 at 11:06:48 AM UTC-5, Michael Hoopmann wrote: >> >> No, there isn't a native to

RE: [spctools-discuss] Kojak

2018-09-27 Thread Michael Hoopmann
Hi Kamal, Yes, you can use PeptideProphet to validate Kojak results. Select “Kojak” from your pipeline in the upper right of the TPP page, and it will default PeptideProphet parameters for Kojak. Input is the PepXML output from Kojak. The windows version of Percolator can be found here: htt

RE: [spctools-discuss] Percolator stopped working using Kojak result files

2018-11-12 Thread Michael Hoopmann
Hi Gabriella, I’m not an expert on Percolator (or machine learning) but I think the problem is simply that the dataset is too small. There are only 128 results, which need to be split into training and cross-validation test sets, and thus there isn’t much data to train or test the models. Manua

RE: [spctools-discuss] Percolator stopped working using Kojak result files

2018-11-14 Thread Michael Hoopmann
? Thanks a lot, Gabriella On Monday, November 12, 2018 at 9:39:01 PM UTC+1, Michael Hoopmann wrote: Hi Gabriella, I’m not an expert on Percolator (or machine learning) but I think the problem is simply that the dataset is too small. There are only 128 results, which need to be split into

RE: [spctools-discuss] StPeter ERROR: Unknown modification: C[158]

2019-02-21 Thread Michael Hoopmann
, Jason Winget, Michael Hoopmann, Institute for Systems Biology Version 1.2.0 October 11 2017 ** BEGIN StPeter ANALYSIS ** Time at start of analysis: Thu Feb 21 14:23:02 2019 Parameters: degenerate peptides = no fdr = 0.01 sample load = 0 tolerance = 0.4 intensities = no

Re: [spctools-discuss] Double or sequential digest using Kojak in combination with PeptideProphet

2019-09-10 Thread Michael Hoopmann
Hi Zsuzsi, Could you try renaming your enzyme, "trypsin_gluc" ? I think that is the secret enzyme name that PeptideProphet recognizes for that enzyme combination. Sorry for the trouble, I'll have dig through the code to see who is at fault (Kojak or PeptideProphet) for not properly interpreting th

Re: [spctools-discuss] Kojak File not Found

2020-04-06 Thread Michael Hoopmann
I think you found a bug. There is some rare property of a particular precursor scan in that file that Kojak isn't handling correctly. I'll probably need access to that particular mzML file to identify the bug. I'll reach out to you by email. On Monday, April 6, 2020 at 12:39:33 PM UTC-7, Lindse

Re: [spctools-discuss] Kojak File not Found

2020-04-15 Thread Michael Hoopmann
Thanks for sending me the file, I was able to replicate the bug. It has been fixed in the newest version of Kojak. For those with similar problems, the newest Kojak can be found here: http://www.kojak-ms.org/download.html Instructions for manually upgrading your Kojak before the next TPP release

Re: [spctools-discuss] PeptideProphet - Kojak 1.5.5 vs. 1.6.1

2019-09-19 Thread &#x27;Michael Hoopmann' via spctools-discuss
Hi Thomas, Sorry for the slow response, but HUPO is over now. I'll help take a look and find the problem. Cheers, Mike On Sun, Sep 15, 2019 at 11:56 PM Thomas Gossenreiter < thomas.gossenrei...@gmail.com> wrote: > Please find the links to the files below: > > https://drive.google.com/open?id=1bO2

RE: [spctools-discuss] mzIDentML

2020-02-04 Thread &#x27;Michael Hoopmann' via spctools-discuss
Hi, I can shed some light on the mzIdentML support. Regarding the fragmentation information, it isn’t in the mzID file because it isn’t in the pepXML file. tpp2mzid can only convert values it is given as input. The dimethylated peptide error messages might be only a minor concern indicat

RE: [spctools-discuss] tpp2mzid help - 'no peptide evidence found ...'

2021-06-21 Thread &#x27;Michael Hoopmann' via spctools-discuss
Hi Alastair, There is a much newer version of tpp2mzid in our current release candidates of TPP version 6. I’m hoping that the error messages have been resolved in this new version. However, I also need the fasta search database file to run the conversion with the newer tpp2mzid. Could you also

RE: [spctools-discuss] tpp2mzid help - 'no peptide evidence found ...'

2021-06-21 Thread &#x27;Michael Hoopmann' via spctools-discuss
Hi Alastair, I can definitely reproduce the error, which is caused by the presence of two identical fasta databases in your search space. I’ll need some time to fix the bug and report back to you. Cheers, Mike From: 'Alastair Skeffington' via spctools-discuss Sent: Monday, June 21, 2021

RE: [spctools-discuss] tpp2mzid help - 'no peptide evidence found ...'

2021-06-22 Thread &#x27;Michael Hoopmann' via spctools-discuss
Hi Alastair, Yes, you can try this workaround and it should convert: 1. Open up your ipro.pep.xml file in a text editor 2. Find and replace all instances of “../../../../Databases/EhuxAllproteins_MCC_decoy.fasta” with “../../Databases/EhuxAllproteins_MCC_decoy.fasta” 3. S