Re: [spctools-discuss] why I got this error information?

2013-05-03 Thread Jimmy Eng
: spctools-discuss@googlegroups.com [spctools-discuss@googlegroups.com] On Behalf Of Jimmy Eng [jke...@gmail.com] Sent: Thursday, May 02, 2013 9:16 AM To: spctools-discuss@googlegroups.com Subject: Re: [spctools-discuss] why I got this error information? Eileen, The + in the file names

Re: [spctools-discuss] why I got this error information?

2013-05-02 Thread Jimmy Eng
Eileen, The + in the file names is not a problem at this stage of processing although it is a reserved character for a URL so you will have issues visualizing results in the web interface. The - character is OK. For future reference, it's not enough to simply change the pep.xml and mzML file

Re: [spctools-discuss] Re: TPP 4.6.2 installation problem Ubuntu 12.04 LTS virtual box

2013-04-22 Thread Jimmy Eng
Liam, I have to ask this basic question ... can you confirm you have /etc/apache2/sites-enabled/tpp-4.6.2? Either as a direct copy of /etc/apache2/sites-available/tpp-4.6.2 or preferably as a symlink to /etc/apache2/sites-available/tpp-4.6.2? What does your apache error log indicate when you

Re: [spctools-discuss] Re: TPP 4.6.2 installation problem Ubuntu 12.04 LTS virtual box

2013-04-21 Thread Jimmy Eng
Liam, At this point, perl is not the issue for you; our problem is definitely with your apache config. The WEBSERVER_ROOT environment variable should point to your webserver's document root i.e. the directory that contains the index.html file that says It Works!. Is it possibly /var/www/html?

Re: [spctools-discuss] Re: TPP 4.6.2 installation problem Ubuntu 12.04 LTS virtual box

2013-04-21 Thread Jimmy Eng
log may have more information. ...fail! What is going wrong? If I go to localhost in a web browser I still get It works!. On 21 April 2013 20:48, Jimmy Eng jke...@gmail.com wrote: Liam, At this point, perl is not the issue for you; our problem is definitely with your apache config

Re: [spctools-discuss] Re: TPP 4.6.2 installation problem Ubuntu 12.04 LTS virtual box

2013-04-21 Thread Jimmy Eng
, Liam Bell bell.l...@gmail.com wrote: Where can I find what my WEBSERVER_ROOT variable has been set to? Which configuration file is it in? On 21 April 2013 21:25, Jimmy Eng jke...@gmail.com wrote: Liam. Your ServerRoot should probably still be /etc/apache2. ServerRoot is the root

Re: [spctools-discuss] Re: TPP 4.6.2 installation problem Ubuntu 12.04 LTS virtual box

2013-04-21 Thread Jimmy Eng
this be set? Thanks for your help so far, I appreciate it. On 21 April 2013 21:48, Jimmy Eng jke...@gmail.com wrote: Liam, Here's a snippet of what you posted 3 days ago. The entry SetEvn WEBSERVER_ROOT. Set this to the same thing you have DocumentRoot set as in apache2.conf. On Thu, Apr 18

Re: [spctools-discuss] Instalation of TPP on Ubuntu 11.10 - make: /find_arch.sh: Command not found

2013-04-18 Thread Jimmy Eng
Is sudo make make install possibly equivalent to sudo make followed by make install? If so, that explains the permissions issue with make install. It's easy to test. Just do any of the following and see if the copy permissions issue goes away sudo make; sudo make install or sudo make

Re: [spctools-discuss] Instalation of TPP on Ubuntu 11.10 - make: /find_arch.sh: Command not found

2013-04-18 Thread Jimmy Eng
:_Installing_on_Ubuntu_10.04.3 for setting up apache but now that does not seem to be working. I'll take a look through the forums and see what I can find about the matter... Thanks everybody for your help so far! On 18 April 2013 22:18, Jimmy Eng jke...@gmail.com wrote: Is sudo make make install possibly

Re: [spctools-discuss] Lorikeet does not produce image

2013-04-08 Thread Jimmy Eng
Damian, I'll contact you offline to see if we can figure out what's happening. Both Lorikeet and old Comet viewer access the underlying spectra in the same way. So the fact that the old viewer is having an issue means that Lorikeet will to. - Jimmy On Mon, Apr 8, 2013 at 12:15 PM, GATTACA

Re: [spctools-discuss] COMET searches with QExactive data

2013-04-01 Thread Jimmy Eng
a beginner when it comes to code. thank you again, Philip On Wednesday, 16 January 2013 19:55:58 UTC, Jimmy Eng wrote: Philip, I'm guessing you're specifying a small fragment_bin_tol value for the high-res ms/ms spectra. This causes Comet (not all capitalized) to use a ton of memory and you're

Re: [spctools-discuss] TPP 4.6.2 does not generate interact.prot.shtml or interact.pep.shtml

2013-03-27 Thread Jimmy Eng
No, you can still view the results on a linux system by just clicking on the .pep.xml and .prot.xml files. But to do this requires a change to your apache configuration. Look at the README for instructions on mod_rewrite. On Wed, Mar 27, 2013 at 5:47 AM, GATTACA dfer...@umich.edu wrote: Yes

Re: [spctools-discuss] Comet and multiple variable modifications

2013-02-22 Thread Jimmy Eng
Brian, Will not work; there's currently no way to specify multiple variable mods on the N-terminus so you'll have to manage with some work-around. There are plans to treat the terminal mods the same way as amino acid mods in the code (and this was a good reminder to go implement it) but it will

Re: [spctools-discuss] Re: JRAP question

2013-01-30 Thread Jimmy Eng
to convert mzXML to dta files, please find attached dta files for scan 3, they are quite different. Thanks, David On Mon, Jan 21, 2013 at 1:08 PM, Jimmy Eng jke...@gmail.com wrote: David, ReAdW requires the corresponding XRawfile2.dll from Thermo's Xcalibur software; it currently won't

Re: [spctools-discuss] Re: JRAP question

2013-01-20 Thread Jimmy Eng
ReAdW or msconvet to output raw file header information, such as method used, serial number, processing mode, etc. David On Wednesday, January 16, 2013 9:43:47 AM UTC-8, Jimmy Eng wrote: Yes, that is the standalone project which is now also used in the TPP. For converting Thermo raw files

Re: [spctools-discuss] COMET searches with QExactive data

2013-01-17 Thread Jimmy Eng
I just emailed you off-list regarding the x64 binary. On Thu, Jan 17, 2013 at 4:56 AM, Philip Brownridge philip.brownri...@gmail.com wrote: Hello Jimmy, thank you very much for your quick reply! You're completely correct about the fragment bin value, when I ran Comet (thank you for name

Re: [spctools-discuss] Re: JRAP question

2013-01-16 Thread Jimmy Eng
/ Cheers, Eric *From:* spctools...@googlegroups.**com [mailto:spctools...@** googlegroups.com] *On Behalf Of *Jimmy Eng *Sent:* Tuesday, January 15, 2013 9:18 PM *To:* spctools...@googlegroups.**com *Subject:* Re: [spctools-discuss] Re: JRAP question At this point, you can

Re: [spctools-discuss] Re: JRAP question

2013-01-16 Thread Jimmy Eng
no longer supported? Could you point to the right person if it still is. Thanks, David On Wednesday, January 16, 2013 8:08:00 AM UTC-8, Jimmy Eng wrote: I believe MzXML2Search currently uses the mzParser code which you can find in MSToolkit. On Tue, Jan 15, 2013 at 10:23 PM, David Zhao weizh

Re: [spctools-discuss] COMET searches with QExactive data

2013-01-16 Thread Jimmy Eng
Philip, I'm guessing you're specifying a small fragment_bin_tol value for the high-res ms/ms spectra. This causes Comet (not all capitalized) to use a ton of memory and you're just running out of memory. On the following UWPR SEQUEST page, there's a table correlating a set of fragment_bin_tol

Re: [spctools-discuss] Re: JRAP question

2013-01-15 Thread Jimmy Eng
wrote: Thanks Jimmy! So it sounds like jrap is not being updated anymore. If i'd like to keep up to date with a mzXML parser, which library should I follow? Thanks, David On Tuesday, January 15, 2013 7:14:17 PM UTC-8, Jimmy Eng wrote: I'm not a jrap user nor do I know what file are associated

Re: [spctools-discuss] Error when running XPRESS

2012-12-12 Thread Jimmy Eng
Carlos, Unless I don't understand how XPRESS currently runs, I don't believe it will work on your separate light and heavy searches. This doesn't explain the failure to run error but it's worth mentioning up front. XPRESS expects a variable modification to denote the difference between your

Re: [spctools-discuss] Re: Problem with reading mzXML file with Sequest input

2012-12-05 Thread Jimmy Eng
Chris, Try setting the msms_run_summary base_name and search_summary base_name to the name of the mzXML file. In your example below, have both base_name=e120823DC_EC_04and make sure e120823DC_EC_04.mzXML exists in the same directory as the interact.pep.xml. See if that works to allow you to

Re: [spctools-discuss] process Comet results with Peptideprophet

2012-11-20 Thread Jimmy Eng
Zeyu, Support for this new version of Comet is not in the released versions of the TPP yet; looks like it's targeted for TPP 4.7. You'll have to build PeptideProphetParser from trunk sources if you can't wait. On Sun, Nov 18, 2012 at 12:29 AM, zeyu sun szy3...@gmail.com wrote: Dear TPP team,

Re: [spctools-discuss] converting shimazdu ms files to mzXML

2012-10-23 Thread Jimmy Eng
Maybe look into Mass++ that was first posted here on spctools-discuss back in 2008:: https://groups.google.com/forum/?hl=enfromgroups#!forum/massplusplus http://www.first-ms3d.jp/english/mass2 On Tue, Oct 23, 2012 at 4:15 PM, Gautam Saxena gsaxena...@gmail.com wrote: Does anyone know of a tool

Re: [spctools-discuss] x!tandem point mutations

2012-10-02 Thread Jimmy Eng
I'm not aware of any way to do what you want to do. And realistically, support for this probably isn't going to occur anytime soon just because it's not an analysis that's commonly done. On Tue, Oct 2, 2012 at 2:42 AM, Maik Boehmer maik.boeh...@gmail.com wrote: Hi, for mass spec analysis of

Re: [spctools-discuss] Re: tandem2xml gives invalid pointer error on linux

2012-08-24 Thread Jimmy Eng
FWIW, just doing something as simple as changing the name from zz85-control-8-003-9 to zz85-control-8-003-9y allows the conversion to go through fine. Hopefully someone with time will look at the convoluted input handling in Tandem2XML as the logic being used to parse input file name and

Re: [spctools-discuss] error while using TPP to view annotated spectra while browsing pepXML annotations

2012-08-02 Thread Jimmy Eng
Jessie, The spectral viewer tries to read the spectra in .mzXML, .mzML, .dta or collection of .dta compressed into a .tgz archive. So it doesn't assume your data is in a .tgz file, that was just one of the attempts it went through to try and access the underlying spectral data to display and

Re: [spctools-discuss] Making a subset of spectra from an mzXML file in Python

2012-06-14 Thread Jimmy Eng
Ben, Have you done anything special to handle the scan numbers (which presumably are not consecutive anymore starting from scan 1) and the scan index? If not, address those and re-test or find out if those are important for MSGF-db. On Thu, Jun 14, 2012 at 10:02 AM, Ben Temperton

Re: [spctools-discuss] How to make X!Tandem disregards charge state in mzXML file

2012-04-27 Thread Jimmy Eng
Try re-generating the index at the end of the mzXML file after you edit out the charge state. The TPP tools are failing to parse your mzXML because the scan index is no longer valid. You can re-generate the index using indexmzXML which is distributed with the TPP

Re: [spctools-discuss] question about unconventional triplex SILAC data processing

2012-04-04 Thread Jimmy Eng
as far as I know, the TPP quantification tools currently do not support triplex SILAC analysis. On Wed, Apr 4, 2012 at 2:58 AM, zeyu sun szy3...@gmail.com wrote: Dear TPP team, I wondering if I can get help from you to process one of my SILAC data set. My experiment design is a SILAC-like

Re: [spctools-discuss] Semi tryptic searches in X!Tandem?

2012-03-07 Thread Jimmy Eng
here's the parameter you want: http://www.thegpm.org/tandem/api/pcsemi.html On Wed, Mar 7, 2012 at 2:49 AM, Amit Yadav amit007thech...@gmail.com wrote: Hi Does anyone know how to conduct semi-tryptic searches in x!tandem(native or k-score)? I know about the refinement model but that limits

Re: [spctools-discuss] 2 libra questions

2012-02-29 Thread Jimmy Eng
Rich, Since no one else has responded, I'm staring at iTRAQ data I just processed through Libra today and the intensities reported in the pepXML file are exactly those that are in the corresponding mzXML. I have never seen data where this is not the case which means something went wrong

Re: [spctools-discuss] running xtandem in parallel on the same fasta file

2012-02-10 Thread Jimmy Eng
Shaun, Multiple processing reading the same fasta file off of an NFS partition has never really been a performance issue that I've ever noticed through the years on different clusters (even pushing a hundred processes accessing the same fasta). If this really is a problem for you, the obvious

Re: [spctools-discuss] does XPRESS support fixed and variable modifications?

2012-02-10 Thread Jimmy Eng
Cyrus, For XPRESS, minimally you just need to specify: - which residues are labeled - the mass difference between the light and heavy forms of the label We have the precursor m/z of the identified peptide and can calculate the precursor m/z of the isotopic pair just by knowing which residues are

Re: [spctools-discuss] ASAP Ratiopeptideparse.exe-application error

2011-10-26 Thread Jimmy Eng
From: spctools-discuss@googlegroups.com [spctools-discuss@googlegroups.com] On Behalf Of Jimmy Eng [jke...@gmail.com] Sent: Tuesday, October 18, 2011 1:41 PM To: spctools-discuss@googlegroups.com Subject: Re: [spctools-discuss] ASAP Ratiopeptideparse.exe

Re: [spctools-discuss] Re: Problem with XPressPeptideParser

2011-10-21 Thread Jimmy Eng
Thank Patrick Pedrioli; he was the one who fixed the bug! On Fri, Oct 21, 2011 at 10:59 AM, Ping yanpp...@gmail.com wrote: Thank you s much Jimmy. It works now!! On Oct 20, 2:18 pm, Jimmy Eng jke...@gmail.com wrote: There's been a fix checked in to the Sashimi subversion repository

Re: [spctools-discuss] ASAP Ratiopeptideparse.exe-application error

2011-10-21 Thread Jimmy Eng
so much and it works! I just tried one fraction and it works perfectly! So appreciate all of you for your kind help! Eileen From: spctools-discuss@googlegroups.com [spctools-discuss@googlegroups.com] On Behalf Of Jimmy Eng [jke...@gmail.com] Sent

Re: [spctools-discuss] Problem with XPressPeptideParser

2011-10-20 Thread Jimmy Eng
There's been a fix checked in to the Sashimi subversion repository that addresses a known issue with XPressPeptideParser. Hopefully that fix addresses the issue you're seeing. If not, let me know. Since you're using linux, build XPressPeptideParser from either the trunk or branch4-5 code. On

Re: [spctools-discuss] ASAP Ratiopeptideparse.exe-application error

2011-10-18 Thread Jimmy Eng
Eileen, Thanks for documenting this problem; I just committed a fix to address the issue. I'll send you a link to download a replacement windows binary in a separate email offlist as soon as I get a chance to build it on my windows box. - Jimmy On Tue, Oct 18, 2011 at 10:51 AM, Eileen Yue

Re: [spctools-discuss] ASAP Ratiopeptideparse.exe-application error

2011-10-18 Thread Jimmy Eng
Eileen, Can you download the following executable and update your TPP binary with this one: http://proteomicsresource.washington.edu/dist/XPressPeptideUpdateParser.cgi The files should go in c:\inetpub\tpp-bin\. Let me know if this fix does not work for the problem you're experiencing. -

Re: [spctools-discuss] convert to mzxml from raw fails

2011-10-13 Thread Jimmy Eng
I would hazard to guess that this spctools-discuss post is relevant for you: http://bit.ly/ogXwK0 2011/10/13 Goran Mitulović gox...@gmail.com: Hello, I am trying to convert a Thermo .raw file to mzxml but the operation fails with the following message: # Commands for session CHRRESHT3 on

Re: [spctools-discuss] XPRESS wrongly assigns heavy and light for some peptides

2011-09-06 Thread Jimmy Eng
Oliver, If you can make a dataset available (ideally a single raw file in xml format and corresponding pep.xml), I can take a look. - Jimmy On Tue, Sep 6, 2011 at 5:11 AM, oschill...@gmail.com oschill...@gmail.com wrote: Dear all, in some cases, XPRESS wrongly assigns heavy and light states

Re: [spctools-discuss] Re: XPRESS discrepancy between ProtXML and PepXML viewers and XPRESS viewer Options

2011-08-07 Thread Jimmy Eng
(-p). If I set it to 0 everything seems to be OK. Are there any plans implement it in the XPressPeptideUpdateParser.cgi as well? Thanks, Oded On Aug 6, 4:30 am, Jimmy Eng jke...@gmail.com wrote: Oded, The Xpress values you see in the pep.xml file, which means those viewed in the PepXML

Re: [spctools-discuss] XPRESS discrepancy between ProtXML and PepXML viewers and XPRESS viewer Options

2011-08-05 Thread Jimmy Eng
message -- From: Jimmy Eng jke...@gmail.com Date: Dec 21 2010, 8:16 am Subject: XPRESS discrepancy between PepXML viewer and XPRESS viewer To: spctools-discuss Oliver, I finally had a chance to revert to 4.3.1 on two machines (linux windows desktop), runXPRESSon an old ICAT dataset

Re: [spctools-discuss] TPP install in centos (linux)

2011-07-27 Thread Jimmy Eng
Looks like you are missing libgd-devel and libgd. Install with some command like: yum install gd gd-devel On Wed, Jul 27, 2011 at 7:14 AM, tiantian wenbos...@gmail.com wrote: Hi all:       When I install linux(centos) , I got errors like below: Quantitation/XPress/XPressPeptideUpdateParser/

Re: [spctools-discuss] Converting Thermo (LTQ velos) to mzXML - adding precursor charges

2011-07-11 Thread Jimmy Eng
Greg, the precursorCharge attribute is only present for data where the charge state is present in the raw file. This usually is true for FT/Orbi data but not normally with LTQ/Velos data. Robert, the real question is what precursor charge would you want to be associated with each ms/ms spectrum

Re: [spctools-discuss] Re: analyze peptide by xinteract in TPP

2011-06-28 Thread Jimmy Eng
I'm sure David will update PeptideProphet to recognize the different search_engine attribute that your pep.xml files contain. But another option for you if you want to use PeptideProphet right now is to actually use the TPP's Sqt2XML program to translate your .sqt files to .pep.xml. It's

Re: [spctools-discuss] How to set Xpress Options in TPP?

2011-05-04 Thread Jimmy Eng
I would set the Xpress mass tolerance to 1.0 for the LTQ data. In Sequest, 'peptide mass tolerance' is the mass tolerance for the calculated peptide mass, which is a function of MS1 precursor scan accuracy, while 'fragment ion tolerance' is the mass tolerance applied to the ms/ms fragment ions.

Re: [spctools-discuss] Digestion Program

2011-04-28 Thread Jimmy Eng
I checked in the updates digestdb sources yesterday to the Sashimi SourceForge repository that will allow you to specify modified residues. You can download a compiled windows binary here: http://proteomicsresource.washington.edu/dist/digestdb.exe The command line option to specify the mods is

Re: [spctools-discuss] Digestion Program

2011-04-26 Thread Jimmy Eng
Amit, There's no functionality to specify fixed modifications in that program at this point. But it's easy to do so I'll add the ability to do so soon. On Tue, Apr 26, 2011 at 6:16 AM, Amit Yadav amit007thech...@gmail.com wrote: I am using digestdb.exe program that comes with TPP installation.

Re: [spctools-discuss] interact.pep.xml was not found on this server.

2011-04-13 Thread Jimmy Eng
Also look into the difference between 'Alias' and 'ScriptAlias' in your apache setting below; I think you want 'Alias' for the document (data) directory remapping as ScriptAlias is meant for directories that contain CGI scripts. If you want to store your results in /tpp/data/, consider mapping

Re: [spctools-discuss] MassWolf MSe data

2011-04-11 Thread Jimmy Eng
The problem is likely due to MSe spectra not being labeled as MS level 2 scans (ms/ms scans) in the mzXML file. Look for msLevel= attribute in the file to see what MS level is assigned to these spectra. If I had to guess, they are considered MS level 1 scans and no distinction is made between

Re: [spctools-discuss] Proteome Discoverer's .msf to TPP input files (pepXML)

2011-04-05 Thread Jimmy Eng
Christine, As far as I know, such a converter does not exist at this point. Hopefully someone can chime in if that's not the case. - Jimmy On Tue, Apr 5, 2011 at 7:33 PM, Christine Vogel vogel@gmail.com wrote: Hi All, Reposting Thomas' question from earlier -- what is a good converter

[spctools-discuss] bioinformatics positions in Memphis TN

2011-03-16 Thread Jimmy Eng
In case anyone out there is interested ... St. Jude Children’s Research Hospital's proteomics core and the lab of Junmin Peng currently has two bioinformatics positions available. If you think you might be interested and want more information, check out job #s 20477 and 20478 at

[spctools-discuss] Re: -Etrypsin error and ReAdW error.

2011-03-03 Thread Jimmy Eng
I'm stumped as I can't replicate the error. Ruby sent me her data and I had no problems running Out2XML to generate the pep.xml file. Both on a Windows box and under Linux. - Jimmy On Mar 1, 1:58 pm, Ruby rgund...@jhmi.edu wrote: Hi- I just downloaded the latest version of TPP this week, so

Re: [spctools-discuss] Re: -Etrypsin error and ReAdW error.

2011-03-01 Thread Jimmy Eng
Ruby, The problem likely has nothing to do with the -Etrypsin option in the Out2XML command. Do you have a bunch of *.out files in the directory c:\Inetpub\wwwroot\ISB\data\RG_81_2\ Are those files named something like RG_81_2.1.1.1.out? - Jimmy On Tue, Mar 1, 2011 at 1:58 PM,

Re: [spctools-discuss] X!Tandem metabolic labeling with N15

2011-02-17 Thread Jimmy Eng
XPRESS supports N15 metabolic labeling. I don't think ASAPRatio does but it's possible that functionality was added recently w/o my knowledge of it. You're going to have to run 2 separate searches. One search will measure the normal (or light) peptides; no modifications are specified here. The

Re: [spctools-discuss] processing crux/tide results with tpp

2011-02-02 Thread Jimmy Eng
Andreas, I didn't say it was going to be easy! :) Here's an example Sequest pep.xml file: http://proteomicsresource.washington.edu/dist/sequest.pep.xml As Matt suggested, the search_score names will need to change (xcorr_score to xcorr and delta_cn to deltacn). Additionally, you'll probably

Re: [spctools-discuss] processing crux/tide results with tpp

2011-02-01 Thread Jimmy Eng
Andreas, There's definitely no support for Crux in TPP 4.4.1 if that's what you tried. The semi good news is that David does have code in the Sashimi SourceForge repository to start supporting Crux so maybe it'll work in the next full TPP release. You might be able to push analysis through by

Re: [spctools-discuss] Re: PepXMLViewer.cgi error on TPP4.4

2011-01-25 Thread Jimmy Eng
XPRESS had a bug in TPP 4.4.0 which was addressed in TPP 4.4.1. What solution to what problem are you looking for? On Tue, Jan 25, 2011 at 2:18 AM, furukie efur...@etc.a-star.edu.sg wrote: Hi, I managed to solve my problem and its running successfully! I am still having slight problems with

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

2011-01-25 Thread Jimmy Eng
There's no inherent limitation keeping the TPP's version of Tandem from using 100% of your CPU. Did you set the spectrum, threads parameter to 4 for your quad core CPU? Any chance you're disk or I/O bound? I can't help you with Tandem Cyclone TPP; it may work. Do a quick search and see if

Re: [spctools-discuss] Re: XPRESS discrepancy between PepXML viewer and XPRESS viewer

2010-12-20 Thread Jimmy Eng
occurs when viewing a TPP 4.3 analysis with TPP 4.4. We have now rolled back to TPP 4.3 to keep our XPRESS analysis consistent. Any advice on how to proceed in the future? Thanks Oliver On Nov 23, 5:46 pm, Jimmy Eng jke...@gmail.com wrote: Oliver, What parameters did you use to runXPRESS

Re: [spctools-discuss] FDR in PeptideProphet

2010-11-25 Thread Jimmy Eng
It should be number(decoys)/number(targets) irrespective of concatenated or separate searches. On Wed, Nov 24, 2010 at 5:20 AM, Amit Yadav amit007thech...@gmail.com wrote: Hi, From what I understand, the simplest ways to calculate FDR using a Target-Decoy search are:- 1. Run a Concatenate

Re: [spctools-discuss] XPRESS discrepancy between PepXML viewer and XPRESS viewer

2010-11-23 Thread Jimmy Eng
Oliver, What parameters did you use to run XPRESS? The GUI showing elution profiles has no current support for the isotope option (summed intensities of first N isotope peaks) but otherwise should return the same ratios as that shown in the pepXML file. - Jimmy On Mon, Nov 22, 2010 at 5:09 AM,

Re: [spctools-discuss] Re: pepXMLViews with mzXML generated from mgf file ....

2010-11-08 Thread Jimmy Eng
also tried by using -L15000 in running mzXML2Search.exe but there no difference in the scan count of mgf file. with regards, Jagan Kommineni On Fri, Nov 5, 2010 at 1:56 PM, Jimmy Eng jke...@gmail.com wrote: Jagan, Start with your mzXML file. Generate mgf using MzXML2Search -mgf

Re: [spctools-discuss] Re: pepXMLViews with mzXML generated from mgf file ....

2010-11-08 Thread Jimmy Eng
As far as I'm aware, there's no tools that can do this. Hopefully others can chime in if they know otherwise. On Mon, Nov 8, 2010 at 7:59 PM, Jagan Kommineni jagan.kommin...@gmail.comwrote: I wonder whether these is any way possible to generate mzXML file from MGF file to match the scan

Re: [spctools-discuss] Re: building tpp in VC8

2010-11-05 Thread Jimmy Eng
I just tried readw on wine for the very first time this afternoon (version 1.2.1 on a RHEL 5.5 box); I'm impressed with how easy it was to setup. Both very old LCQ and new Orbi RAW files generated mzXML's that were *exactly* the same between wine and native Windows conversions. 'diff' returned

Re: [spctools-discuss] ASAP Ratio with Mascot Search

2010-10-22 Thread Jimmy Eng
 Similarly, if only the difference between light and heavy residues are entered for XPRESS, how does this program know the mass of the light and heavy tagged residues? Regarding this question, XPRESS doesn't need to know the mass of the tagged residues as that information isn't necessary.

Re: [spctools-discuss] Re: ASAP Ratio with Mascot Search

2010-10-22 Thread Jimmy Eng
in the pepXML file. On Oct 22, 4:53 pm, Jimmy Eng jke...@gmail.com wrote:  Similarly, if only the difference between light and heavy residues are entered for XPRESS, how does this program know the mass of the light and heavy tagged residues? Regarding this question, XPRESS doesn't need

Re: [spctools-discuss] Re: ASAP Ratio with Mascot Search

2010-10-22 Thread Jimmy Eng
is heavy.  Perhaps this is discrepancy that is causing me problems with ASAP ratio.  Should the MASCOT search be formatted such that the light tag is a fixed modification and the difference between heavy and light is a variable modification? On Oct 22, 5:26 pm, Jimmy Eng jke...@gmail.com wrote

Re: [spctools-discuss] Re: building ReAdW (fann.h?)

2010-10-12 Thread Jimmy Eng
To keep everyone on the same page, even though this thread is referring to building ReAdW in VC, I'm pretty sure David's successful gcc/mingw builds refers to building the other TPP components and not the mzXML converter that you're interested in. On Tue, Oct 12, 2010 at 11:35 AM, Jeffrey Milloy

Re: [spctools-discuss] correlation of ASAP and XPRESS quantitation

2010-09-14 Thread Jimmy Eng
Lukas, These tools could definitely be optimized and improved, especially for high res data that didn't really exist when they were first developed. That said, with respect to question 1, you're using two imperfect tools on presumably large datasets so it's not surprising to see some

[spctools-discuss] bug in TPP 4.4 XPRESS

2010-09-10 Thread Jimmy Eng
For any folks using XPRESS with the 4.4 release of TPP, I was recently notified of a bug which I validated is present. A fix has been made and is being tested. I would suggest not using this particular version of the tool until the next maintenance release is out; revert to the 4.3.1 binary if

Re: [spctools-discuss] Re: TPP 4.4.0 on mac os x 10.6.4 problem

2010-08-25 Thread Jimmy Eng
Bjorn, In the link to the plot-msms.cgi spectrum viewer, add Debug=1 to the URL. This causes the CGI to not remove the intermediate files it uses including the *.gp gnuplot script and the *.spec? files which are the data files to plot (peak lists and peak annotations). Do that once and then run

Re: [spctools-discuss] Re: TPP 4.4.0 on mac os x 10.6.4 problem

2010-08-25 Thread Jimmy Eng
You did it all right. Can you check which version of gnuplot you have installed? The TPP requires 4.2 and I suspect you might have an older version installed. Type 'gnuplot' on the command line to see what version you have. 'quit' will get you out of the gnuplot prompt. On Wed, Aug 25, 2010

Re: [spctools-discuss] Re: TPP 4.4.0 on mac os x 10.6.4 problem

2010-08-25 Thread Jimmy Eng
Ignore that message regarding the font (which you wouldn't normally see). A set of Windows fonts are listed to be used if available for the text in the plots; otherwise whatever default system font gets used for non-Windows systems. On Wed, Aug 25, 2010 at 12:56 PM, Bjorn caveman.bj...@gmail.com

Re: [spctools-discuss] No input spectra met the acceptance criteria

2010-07-20 Thread Jimmy Eng
Tom, possible there are no ms/ms scans in this raw file? On Mon, Jul 19, 2010 at 2:01 PM, tommyg chunkeymonkeylo...@gmail.com wrote: Hello, I'm getting a No input spectra met the acceptance criteria error while running the latest version of X!Tandem on a 64-bit Intel(R) Core(TM)2 Duo CPU    

Re: [spctools-discuss] mzML to mgf, ms2....

2010-07-07 Thread Jimmy Eng
fwiw, MzXML2Search does support mzML input files too. On Wed, Jul 7, 2010 at 11:24 AM, Jesse J firstblackphan...@gmail.com wrote: mzML is the new format that should be used, but I haven't seen any programs out there that will convert mzML into mgf and ms2, like MzXML2Search does with mzXML.

Re: [spctools-discuss] Re: TPP parsing error during Mascot Search result conversion to pepXML

2010-07-02 Thread Jimmy Eng
downloaded the MascotConverter.cxx source file. How do I compile the MascotConverter file so that the TPP source file dependencies are met? On Jul 1, 12:35 pm, Jimmy Eng jke...@gmail.com wrote: http://sashimi.svn.sourceforge.net/viewvc/sashimi/trunk/trans_proteom... This just points

Re: [spctools-discuss] Re: Format of Decoy Databases

2010-07-01 Thread Jimmy Eng
On Jun 30, 12:37 pm, Jimmy Eng jke...@gmail.com wrote: You can use any prefix as long as it's consistent (and obviously unique and not present in the target database entries).  In the tools, you will specify what prefix denotes the decoy entries.  Like REV or ### or ###REV### ... On Tue

Re: [spctools-discuss] error message from PeptideProphet

2010-06-29 Thread Jimmy Eng
I would be a little concerned with my files were transferred as xml after mascot searching was done. What generated the xml files and in what format are they? I believe that Mascot exported pep.xml files won't run through the TPP correctly (but I could be wrong). The only advice I can give you

Re: [spctools-discuss] Question on Mascot.dat file and database.fasta file

2010-06-29 Thread Jimmy Eng
There's no surprise that generating mgf files using other tools can cause Mascot to perform (much) better as those tools apply things like peak picking which MzXML2Search doesn't do. MzXML2Search pretty much just takes the input spectral data and writes it back out into the chosen output format.

Re: [spctools-discuss] Libra condition file for TMT6 labels?

2010-06-10 Thread Jimmy Eng
here's one generated using default settings in the Libra condition file generator that's available in the TPP GUI interface: http://bit.ly/c7dsrO On Thu, Jun 10, 2010 at 5:56 AM, hillan...@verizon.net hillan...@verizon.net wrote: List, Can anyone point me to a Libra condition.xml file for

Re: [spctools-discuss] Re: MzXML2Search problem (Agilent msconvert-ed data)

2010-06-10 Thread Jimmy Eng
I just changed to a really big value. (9 was considered big many years ago!) On Thu, Jun 10, 2010 at 9:49 AM, Matthew Chambers matthew.chamb...@vanderbilt.edu wrote: Unless there are indeed downstream problems, it would be good to change that default upper scan number since others are

Re: [spctools-discuss] Trouble Running Tandem2XML

2010-05-05 Thread Jimmy Eng
It's not an error but rather a warning. The warning by itself doesn't indicate a critical problem (although I suspect you might have other problems). Take a look at your pep.xml file and see if it looks like it has reasonable content in it. Some things to note: - your tandem input file should

Re: [spctools-discuss] Trouble Running Tandem2XML

2010-05-05 Thread Jimmy Eng
oops - I just read your last note. Name your Tandem searches with an extension.xtan.xml or just .xml; using .mzXML for those is asking for trouble. On Wed, May 5, 2010 at 2:43 PM, Jimmy Eng jke...@gmail.com wrote: It's not an error but rather a warning.  The warning by itself doesn't indicate

Re: [spctools-discuss] Re: Trouble Running Tandem2XML

2010-05-05 Thread Jimmy Eng
The Tandem2XML program will try to read each scan's retention time from the mzXML and add it to the resulting pep.xml. If not it can't find the mzXML file, it issues the warning and leaves out the retention time. This warning does imply that the standard TPP convention of expected files and

Re: [spctools-discuss] Software question about ReAdW

2010-04-20 Thread Jimmy Eng
No, ReAdW does not have that functionality nor does any other software that I'm aware of. On Tue, Apr 20, 2010 at 11:44 AM, cfourn...@wesleyan.edu wrote: Hi Is it possible to use ReAdW from SPC to convert mzXML files back to the original .RAW files. If not, does anyone know if this is

Re: [spctools-discuss] Re: Malformed XML generated by Peptide Prophet

2010-04-18 Thread Jimmy Eng
you can get trunk by subversion checkout: svn co https://sashimi.svn.sourceforge.net/svnroot/sashimi/trunk/trans_proteomic_pipeline tpp-trunk or just visit the URL below and select 'Download GNU tarball': http://sashimi.svn.sourceforge.net/viewvc/sashimi/trunk/trans_proteomic_pipeline/

Re: [spctools-discuss] MS1 quantification improvments?

2010-04-07 Thread Jimmy Eng
Sadly the need for manual inspection isn't going to go away soon but things will get better with peak picking. I'll look into adding using median instead of mean as a user option. On Wed, Apr 7, 2010 at 12:44 AM, Oded oded.kleif...@gmail.com wrote: Hi All, Are there any planned improvements or

Re: [spctools-discuss] How does X!tandem handle the precursor charge in low resolution data

2010-04-02 Thread Jimmy Eng
When a precursor charge is not known, the logic that is used to analyze the data is as follows. If there are no peaks above the precursor m/z then the spectrum is assumed to be 1+ and analyzed as such. If there are peaks above the precursor m/z then the precursor ion is assumed to be multiply

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

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

2010-03-23 Thread Jimmy Eng
byteOrder=network pairOrder=m/z-intQ0BLmUBez4BDSRBhQQDRN0NN...w==/peaks and then re-index. On Tue, Mar 23, 2010 at 2:29 PM, Jimmy Eng jke...@gmail.com 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

Re: [spctools-discuss] question to pep_dbcount and digestdb

2010-03-15 Thread Jimmy Eng
Here are the output columns. I just updated the source files in to have the usage statement print these out for digestdb and make it clearer for pep_dbcount. digestdb output columns: - peptide length - protein reference - peptide mass - previous amino acid before peptide - peptide sequence -

Re: [spctools-discuss] xtandem search didn't run through Petunia

2010-03-10 Thread Jimmy Eng
I suggest you start debugging the problem one step at a time. First confirm that your Tandem search actually ran by looking at contents of the .tandem file. Next, check contents of tandem.pep.xml. Do both of these files look like they have peptide IDs in them? On Wed, Mar 10, 2010 at 2:04 PM,

Re: [spctools-discuss] Problem with ReAdW

2010-03-09 Thread Jimmy Eng
, Amit Kumar Yadav Senior Research Fellow (SRF-CSIR) IGIB, New Delhi (India) http://masswiz.igib.res.in On Sat, Feb 27, 2010 at 4:22 AM, Omoruyi Osula oosu...@gmail.com wrote: It worked. Thank you. On 2/25/, Jimmy Eng jke...@gmail.com wrote: You're calling it wrong (old style).  Type

Re: [spctools-discuss] Re: Proteome Discoverer

2010-03-04 Thread Jimmy Eng
at 3:49 PM, Ping yanpp...@gmail.com wrote: Thanks Jimmy! Is there any sequest.params sample with modifications I can get? Thanks again! Ping On Mar 3, 5:16 pm, Jimmy Eng jke...@gmail.com wrote: unless there's a way to convert .msf to pep.xml, and I'm not aware of any tool that does

Re: [spctools-discuss] Re: Problem mit den pepXML Dateien

2010-03-03 Thread Jimmy Eng
...@web.de wrote: My .out Data looks just like the .dta I posted. But I found a sequest.txt file inside my .out DIR with the following lines: SEQUEST v.28, (c) 1998-2009 Failed to initialize FLEXnetWrapper On 25 Feb., 17:29, Jimmy Eng jke...@gmail.com wrote: There is no date/version information

[spctools-discuss] Re: Proteome Discoverer

2010-03-03 Thread Jimmy Eng
unless there's a way to convert .msf to pep.xml, and I'm not aware of any tool that does this, you'll have to go the .out route. On Mar 3, 2:18 pm, Ping yanpp...@gmail.com wrote: Hi All, The output of the Proteome Discover is *.msf. Is there an easy way to compute peptide prophet from it? Or

[spctools-discuss] Re: peptide identification from ms1

2010-03-03 Thread Jimmy Eng
Look up accurate mass and time tags, peptide mass fingerprinting, and maybe even a general proteomics data analysis review such as doi: 10.1038/nrm1468 I hope you don't take this too negatively but the scope of what one might consider ms1 data is too general (a peptide mass fingerprint spectra,

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