Protein Prospector Revision History
V 5.0.0 5/6/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • Fixed the following bugs:
    • Hidden parts of the forms or output were displayed whilst they were loading.
    • The pre-search parameter which dealt with results from another search had menu items for batchtag and msmatch. These have now been removed.
    • Decoy accession numbers are now put in square brackets in Search Compare tab delimited output so they sensibly displayed in Excel. The word "decoy" is put in the gene name column for such entries in such reports.
    • Hit numbers are now put in square brackets in Search Compare tab delimited output so they sensibly displayed in Excel.
    • Usermod entries in the quan.txt file could not have non-isotopic elements in their delta formula.
  • Changed HTML files:
    • mshome.htm
    • html/peakSpotter.htm
    • html/wiffread.htm
    • html/images/fragtag.gif deleted
    • html/images/wznowsma.gif deleted
    • html/instruct/allman.htm
    • html/instruct/batchtagman.htm
    • html/instruct/bridgeman.htm
    • html/instruct/compman.htm
    • html/instruct/dbstatman.htm
    • html/instruct/digestman.htm
    • html/instruct/faman.htm
    • html/instruct/fitman.htm
    • html/instruct/homologyman.htm
    • html/instruct/isoman.htm
    • html/instruct/nonspecificman.htm
    • html/instruct/patternman.htm
    • html/instruct/prodman.htm
    • html/instruct/seqman.htm
    • html/instruct/servadmn.htm
    • html/instruct/tagman.htm
    • html/js/info.js
    • html/misc/bughist.htm
    • html/misc/faq.htm
    • html/misc/invar.htm
    • html/misc/links.htm
    • html/misc/publications.htm
    • html/misc/revhist.htm

V 5.0.0beta7 4/28/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • Search form headings are now a link to the relevant manual.
  • Fixed the following bugs:
    • Quantitation in Search Compare/MS-Display didn't work if there was a mass modification. It now gives an answer. Any answers given should be checked manually.
    • FA-Index hung when sorting the accession numbers for the dbEST.human database.
    • Fixed the following problems with Search Compare tab delimited multi sample reports:
      • Sample number now a column in peptide reports.
      • Uniq pep column now available in peptide reports.
      • Header not printed if there were no results to report in the first sample.
      • Whether the Uniq Pep column is included in the report depends on whether any of the hits had homology hits. However this was previously done on a per fraction basis so the columns could potentially not line up. Now the column is included if any of the fractions have homology hits.
  • Changed param files:
    • params/dbest.spl.txt
  • Changed HTML files:
    • mshome.htm
    • html/images/unknome.gif deleted
    • html/instruct/faman.htm
    • html/instruct/servadmn.htm
    • html/instruct/tagman.htm
    • html/js/info.js
    • html/misc/revhist.htm

V 5.0.0beta6 4/19/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • Fixed the following bugs:
    • Batch-Tag searching sometimes failed on LINUX versions. This was thought to be because some peaks in the centroid file had exactly the same M+H (not m/z) value. Replacing a sort with a stable_sort seemed to get rid of the problem.
    • FA-Index hung when sorting the accession numbers for the dbEST.others database.
    • The User Protein Sequence option on the Create or Append to User Database form on the FA-Index page had some instructions that needed correcting slightly.
    • The User Protein Sequence option on the Create or Append to User Database form on the FA-Index page accepted characters that weren't amino acids (eg numbers).
    • Search Compare crashed if the peptide sequences contained numbers. This shouldn't happen but see the bug above.
  • Changed HTML files:
    • mshome.htm
    • html/instruct/servadmn.htm
    • html/misc/bughist.htm
    • html/misc/revhist.htm

V 5.0.0beta5 4/15/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • New Search Table program added which prints out details of all running and queued jobs. Users have links to the Job Status program to control their own jobs. Root users have extended information and can control all jobs.
  • MGF files created by Mascot Distiller for Water and Sciex Analyst files now supported. Raw data supported for the Sciex Analyst.
  • Parameter file links.txt, which is used by the Link Search Type menu on MS-Bridge, is now more PSI compliant.
  • DB-Stat additionally reports the number of theoretical enzyme fragments in the histogram range.
  • New variables added to html/js/info.js to control whether various links on mshome.htm are displayed.
  • feedback_email parameter removed from params/info.txt.
  • Fixed the following bugs:
    • There was a problem with Batch-Tag if Windows was used as the web server with LINUX compute nodes and an mgf file without a .mgf suffix was uploaded.
    • Incorrect font used for the error message if an invalid user modification is used.
  • Changed param files:
    • params/info.txt
    • params/links.txt
    • params/mgf.xml
    • params/usermod.txt
  • Changed HTML files:
    • mshome.htm
    • html/instruct/servadmn.htm
    • html/js/info.js
    • html/misc/bughist.htm
    • html/misc/revhist.htm

V 5.0.0beta4 4/1/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • expectation.txt parameters min_used_spectra and max_used_spectra changed to min_used_peptides and max_used_peptides.
  • Score Matrix menu on MS-Homology page now created from params/mat_score.txt.
  • Display graph option added to MS-NonSpecific.
  • kill_button option removed from params/info.txt. The Kill button is now always displayed when appropriate.
  • params_dir option removed from params/info.txt.
  • user_repository_temp option in params/info.txt now changed to upload_temp.
  • Quantitation menu options on Search Compare form now based on PSI names. This involved changes to params/quan.txt.
  • Peptide count option added to Search Compare form.
  • params/info.txt file sorted into more logical order.
  • Some manuals updated.
  • dbEST.others species list updated.
  • params/disc_hist.par.txt deleted
  • params/immonium.txt deleted
  • params/novo_graph.par.txt deleted
  • Dehydrated (ST) added to usermod.txt
  • Fixed the following bugs:
    • Search Compare protein report Uniq Pep column sometimes had negative numbers if Keep Replicate Peptides was selected. This also meant too many homologous proteins were retained.
    • Search Compare Num Unique column gave incorrect values if Keep Replicate Peptides was selected.
    • Messages are now printed out during quantitation either every time a peptide is processed from the raw file or every 10 seconds, whichever is the longer time. This was to get around a problem with Apache timing out (which it does after 5 minutes of inactivity) when there was a problem with a slow wiff file. Occasionally wiff files are very slow to process when they are on a network drive. The cause of this presently unknown.
    • Link to Batch MSMS Searching manual missing.
  • Changed param files:
    • params/acclinks.txt
    • params/dbest.spl.txt
    • params/disc_hist.par.txt deleted
    • params/elements.txt
    • params/expectation.txt
    • params/immonium.txt deleted
    • params/indicies.txt
    • params/info.txt
    • params/itraq.txt
    • params/itraq8.txt
    • params/mat_score.txt
    • params/novo_graph.par.txt deleted
    • params/quan.txt
    • params/unimod.txt
    • params/usermod.txt
    • params/batchtag/default.xml
  • Changed HTML files:
    • mshome.htm
    • html/instruct/homologyman.htm
    • html/instruct/servadmn.htm
    • html/js/info.js
    • html/misc/revhist.htm

V 5.0.0beta3 3/17/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • Logout facility added.
  • Some form text entries now checked for validity.
  • More comprehensive information is now saved to the database in the case of an aborted search.
  • Fixed the following bugs:
    • Batch-Tag searches that were aborted before they started weren't being properly cleaned up until the daemon tried to start them.
    • There were missing columns in Search Compare tab delimited reports if the previous and next amino acid were reported and more than one search were compared.
    • Search Compare comparisons peptide reports of quantitation data sometimes crashed.
    • The parameter max_btag_searches, defined in params/info.txt, had a default value of zero rather than one.
    • If Batch-Tag/MS-Tag mass modification searches were done with constant modifications set then the mass modification was reported relative to the constant modification rather than the unmodified amino acid. This also caused problems if the match was viewed in MS-Product
V 5.0.0beta2 3/7/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • The default name for the Batch-Tag Daemon on the LINUX version is now btag-daemon.
  • The name for the Batch-Tag Daemon/Service can now be specified in params/info.txt. The idea of this is to allow multiple instances of Prospector to run on the same computer.
  • The time in days that entries in the sessions table controlling browser cookies is kept can now be specified in params/info.txt.
  • The time in days that details on aborted Batch-Tag jobs is kept for can now be specified in params/info.txt.
  • Simplified the email code. The default value of the virtual directory is now prospector.
  • Fixed the following bugs:
    • If the Batch-Tag Service on the Windows version was installed using btag_daemon rather than btag_daemon.exe on the command line it was installed with the wrong name.
    • If a Batch-Tag search fails for any reason the user isn't informed about the reason.
    • If a Search Compare report shows no results the search parameters aren't printed.
    • If a the Default search page is used on an existing project then the instrument is always set to ESI-Q-TOF.
V 5.0.0beta1 2/29/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • A system may now consist of mixed LINUX and Windows computers with separate daemons running on the separate computers. To achieve this the host name of the running job is stored in the database.
  • Some daemon service parameters can now be redefined whilst the daemon is still running. On Windows systems the parameters are read if the info.txt last update time changes. On UNIX systems a HUP signal must be sent to the daemon process to get the parameters to be read. The parameters are updated after the daemon loop time so may not update immediately.
  • The amino acid statistics option in DB-Stat now dramatically faster.
  • Version number no longer part of the name of the Batch-Tag Daemon service. This makes updating the release easier as the service doesn't generally need to be deleted.
  • Some parameters for sending email are now defined in info.txt rather than as command lines to the server.
  • The repository date directories are now deleted if they become empty as a result of deleting results, etc.
  • The daemon loop time and job status update times can now be defined in info.txt.
  • Queued jobs are no longer deleted when a daemon is stopped.
  • To accomodate mixed UNIX and Windows systems all user directories are now in lower case.
  • Search Compare now prints out progress messages.
  • The FA-Index progress messages now generally overwrite each other.
  • On LINUX the date directories for log files now have a leading zero in the day of the month.
  • System error messages are no longer reported. These were usually confusing.
  • There is no longer an option for running searches without a daemon/service.
  • The version number has now been removed from most files.
  • Instrument name field added to the projects directory in the database. This isn't used as yet.
  • Fixed the following bugs:
    • Search Compare reports which took longer than 5 minutes to generate activated an Apache timeout. This has been solved by printing progress messages.
    • Performance problem with network drives due to flushing the output buffers too much when writing out Batch-Tag results files.
    • An error message is now printed if unknown elements are used in MS-Isotope.
    • There was a problem if both variable and constant N or C terminal modifications were used at the same time (eg iTRAQ N-terminus and Acetyl N-terminus).
    • There was a confusing error message given if command line arguments weren't properly specified (eg when running FA-Index from the command line).
    • There were some problems with CNBr searches.
V 4.27.2 1/9/2008 (2000/XP/XPx64/LINUX)
prospector.ucsf.edu is a stripped down version
  • N termini-1=D option added to the Non-specific menu in MS-Tag and Batch-Tag.
  • Protein length option added to Search Compare.
  • Search Compare/MS-Display can now average the scans for a specified time range around the time of the MSMS spectrum. The time range doesn't have to be symmetical. This works for both Thermo RAW files and ABI wiff files and can improve quantitation.
  • Cations are now counted as positive charge bearing amino acids.
  • Neutral loss modifications can now be set in usermod.txt.
  • The Max MSMS Peaks option is now blank on the Search Compare form. If this option is left blank the default option is used from the instrument.txt file.
  • Search Compare now has an option for turning off the discriminant score graph. The program will use considerably less memory if this is deselected. This is helpful for large data sets particularly those involving quantitation.
  • The check box option is now only available on Search Compare if a single search is being compared.
  • There is now a Maximum Reported Hits option on Search Compare. The value set here is passed through to MS-Tag From File. For mass modification searches it is appropriate to set this to a higher value than used for a normal search.
  • There now have to be an even number of Dehydro modifications in a hit peptide.
  • Hits with known modifications are now sorted above identically scoring hits with mass modifications in the results files.
  • Quantitation ratios are no longer calculated for peptides where only some of the possible residues are labelled.
  • Some changes made to try to make the use of memory during quantitation calculations more efficient.
  • The theoretical isotope distibution calculation used during quantitation is now less accurate to improve speed.
  • A Print button has been added to the interactive graph applet. This allows the graph to be printed at high resolution via a dialog.
  • m/z and charge of precursor ion is now displayed as a title to the MS-Display report.
  • MS-Display now has an option for browsing the MS scans in a Thermo RAW file.
  • Fraction names are now listed in the parameters section of a Search Compare report.
  • Mercury can now be used in elemental formulae.
  • Logging facility added which can record some cgi environment variables, process IDs, start and end times and search parameters for some of the cgi-bin programs.
  • Import project feature added. This is chiefly for importing projects from previous releases.
  • Package is now generally installed in Program Files on a Windows platform. Version numbers are now longer in the URL.
  • Fixed the following bugs:
    • Neutral loss modifications couldn't be combined with other modifications.
    • The Batch Tag daemon isn't started the first time it is used.
    • There was no check to see if the same modification is set as a constant and a variable modification.
    • Carbamidomethyl C was set as both a constant and default modification on the default Batch-Tag form.
    • In MS-Product matched masses weren't shown in red in the immonium ion and theoretical spectrum tables.
    • If the precursor charge was reset in MS-Tag from File the new charge wasn't passed through to MS-Product.
    • The root user was able to create projects.
    • Quantitation ratios were not being calculated for peptide where the modification name had a dash character (eg. Gln->pyro-Glu).
    • Quantitation ratios were not being calculated for cases where one of the peaks had no data in the area where the peak was expected.
    • A lot of memory was being used up in the quantitation ratio calculate by using deque instead of vector. This appears to be a bug in the Visual C++ compiler.
    • The maximum MSMS peak setting on Search Compare wasn't being passed through to MS-Product and MS-Tag from File.
    • Some printing problems have been resolved.
    • Peptide hits with expectation values below the expectation value limit were being rejected as there was another peptide with an expectation value above the limit but with a better disciminant score. This generally occurs when both hits are correct due to coeluting peptides.
    • Problem with discriminant scoring for the ESI-FT-ICR-CID instrument.
  • Changed param files:
    • batchtag/default.xml, deleted variable mod Carbamidomethyl C.
    • disc_score.txt
    • disc_score2.txt
    • instrument.txt
    • elements.txt - Hg added.
    • instrument.txt
    • usermod.txt - Carboxy (W), Cation:N(1)H(4) (Neutral Loss), Delta:H(2)C(3) (K), Delta:H(4)C(3)O(1) (CHK), Delta:H(4)C(6) (K), Delta:H(6)C(6)O(1) (K), Delta:H(8)C(6)O(2) (K), Dioxidation (W), GluGlnIleGlyGly (K), HNE (CHKPRT), HNE+Delta:H(2) (CHKPRT), HNE-Delta:H(2)O (CHKPRT), Label:13C(6)15N(2)+GluGlnIleGlyGly (K) added.
  • Changed HTML files:
    • mshome.htm
    • default.htm
    • index.htm
    • missing.htm
    • html/pform.css
    • html/instruct/allman.htm
    • html/instruct/batchtagman.htm
    • html/instruct/bridgeman.htm
    • html/instruct/compman.htm
    • html/instruct/dbstatman.htm
    • html/instruct/digestman.htm
    • html/instruct/faman.htm
    • html/instruct/fitman.htm
    • html/instruct/homologyman.htm
    • html/instruct/isoman.htm
    • html/instruct/nonspecificman.htm
    • html/instruct/patternman.htm
    • html/instruct/prodman.htm
    • html/instruct/seqman.htm
    • html/instruct/servadmn.htm
    • html/instruct/tagman.htm
    • html/java/SpectrumGraph.jar
    • html/js/info.js
    • html/misc/bughist.htm
    • html/misc/dipep.htm
    • html/misc/faq.htm
    • html/misc/invar.htm
    • html/misc/links.htm
    • html/misc/mutation.htm
    • html/misc/publications.htm
    • html/misc/revhist.htm
    • html/misc/trypsin.htm
  • New HTML files:
    • html/print.css
V 4.27.1 9/28/2007 (2000/XP/XPx64/AIX/LINUX)
prospector.ucsf.edu is a stripped down version
  • Database that controls users, projects and results from Batch-Tag/Search-Compare. Results are now owned sorted by user.
  • Modifications now follow the PSI standard. The same file is used to control constant and variable modification.
  • Search daemon that queues up searches and can limit the number of concurrent searches.
  • Mass modification searches can now deal with constant neutral loss and terminal groups.
  • An automatic installer has been written.
  • Constant modifications are shown in the sequences in Search-Compare.
  • Constant terminal modifications now listed with other constant modifications.
  • There is now a link to the Unimod site from MS-Product for peptides with a mass modification.
  • Data file formats are now much independent of instrument. Also the program automatically tries to determine the file format.
  • The user interface has been redesigned.
  • A Non-Specific at 2 termini option has been added. This is similar to a no enzyme search except that it considers missed cleavages.
  • Batch-Tag Web can now use multiple processors.
  • Batch-Tag Web can now upload archive (eg zip) files containing multiple centroid files and/or raw data. Off-site quantitation is thus now possible.
  • Batch-Tag Web now has the same options as the standard Batch-Tag form.
  • Search-Compare now has a missed cleavages column.
  • Batch-Tag can now deal with unspecified charges in centroid files.
  • There is a resolution option in the Search Compare raw data/quantitation section. This is to allow peak fitting of high resolution data.
  • There is a button to return you to the search form after an Abort Search button has been pressed.
  • q can no longer be used for pyroglutamic acid.
  • MS-Fit options removed from Batch-Tag form.
  • DB-Stat now only prints a second graph if there are less than 300000 data points.
  • MS-Product now has a tab delimited output option when called from Search-Compare.
  • New Uniprot comment format supported.
  • The MS-Digest XML output now has a peptide tag around each peptide.
  • Pre search results and search parameters are now in expandable blocks in some search results.
  • Composition options in Search-Compare now supports all modifications.
  • Time sort option removed from Search-Compare form.
  • Fixed the following bugs:
    • Quantitation doesn't work on high resolution data.
    • Some very intensive searches can run out of memory (eg No enzyme combined with mass modifications) can fail especially if the first protein in the list is a heavy one.
    • Average mass searches in MS-Fit don't work properly.

V 4.25.2 1/24/2007 (NT/2000/XP/XPx64 and LINUX)
  • Expectation values can now be reported with Batch-Tag search results.
  • Discriminant scoring is now based on expectation values where calculated.
  • MS-Tag from File can plot a survival curve of peptide scores for peptides passing the precursor filter.
  • There is now a mass modifications option in Batch-Tag and MS-Tag that can consider a range of integer mass shifts on any selected amino acid.
  • There is a new Allow Non-Specific Cleavage option in several of the programs.
  • Raw data from an LCQ can now be displayed or used for quantitation.
  • Search Compare can now have a gene name column with a link to an external database.
  • Search Compare now has a number of precursor matches option in the peptide report.
  • In the Search Compare results pressing the Batch-Tag of Listed Accession Numbers brings up a new browser window.
  • DB-Stat can now draw a density plot of enzymatic fragments over a given mass range and with a given bandwidth.
  • FA-Index now requires more passes through the database to create the index files. This is a temporary measure to extend the life of the public server.
  • Protein Prospector pages now have html tags and have a DOCTYPE directive .
  • Make project now displays folder icons for the Mozilla browser.
  • Abort search button now hidden after some programs have finished.
  • In MS-Product the sequence ion match table is in an expandable block. This is now only open by default if there is no spectrum to display.
  • The MS-Digest XML output now includes the charge of the potential fragment.
  • iTRAQ purity corrections are now defined in a file.
  • Protein level quantitation added. This includes a range of statistics in the protein report and scatter plots in the peptide report.
  • 8-plex iTRAQ is now supported.
  • Area and/or intensity thresholds can be specified for iTRAQ quantitation.
  • Search Compare peptide reports can now be sorted by retention time (independent of fraction).
  • Search Compare time reports can now be sorted by start amino acid.
  • Quantitation column headings have been changed in Search Compare reports.
  • The N and C-terminus can now be changed on the MS-Product results page form.
  • Search Compare can now do quantitation on peptides with residues that have been isotopically labelled and modified (eg ubiquitinated Lys).
  • In Search Compare it is now possible to eliminate selected peptides and save the processed results.
  • Search Compare now has an option for plotting the false positive rate against the expectation value threshold. This is possible for both decoy and concatenated databases.
  • Individual tolerance thresholds for different fractions in a data set no longer supported.
  • No enzyme searches speeded up.
  • PDF versions of R images are not now always available.
  • iTRAQ peaks are now filtered out of the peak lists used for BatchTag searches.
  • Retention times reported from mzXML files now use a period rather than a semi colon to separate minutes from seconds.
  • The first occurance of a peptide in a peptide report is shown in a bold font.
  • The full input and output paths of the files can now be specified in the WiffRead program.
  • MS-Product can now deal with multiply charged internal ions.
  • MS-Product can do an internal calibration based on ion matches.
  • MS-Product now has a raw data display option.
  • MS-Product now has an option to display the unprocessed peaks from the centroid file.
  • MS-Product now supports modifications specified as a mass shift.
  • Make Project now has a direct link to the Batch-Tag form with the instrument and project filled in.
  • New SwissProt/Uniprot database comment line supported.
  • Fixed the following bugs:
    • There was a problem processing multiple spectra with programs using MS data, such as MS-Fit and MS-Bridge.
    • There were sometimes problems when one of the peaks of a quantitation pair was so weak that the peak fitting failed. If the first guess of the intensity divided by the noise standard deviation is less than the signal to noise threshold or there are no samples in this area of the spectrum an intensity of zero is now assumed.
    • Error now printed if sample can't be extracted from a wiff file.
    • Error now printed if spectrum can't be extracted from a wiff file.
    • The code that deleted old temporary files didn't work properly in October. This led to temporary files not being deleted.
    • Uniprot comment lines weren't correctly written out when using the Create or Append to user database feature in FA-Index.
    • Font colour wasn't correctly specified in coverage maps, the abort search button and the coloured background used for multiply charge ions in MS-Product.
    • The amino acid N was erroneously listed as a protonation site for some instruments.
    • An error message is now printed if a time comparison report of two different projects is attempted.
    • The parent ion tolerance units can't be changed after a project has been calibrated.
    • Signal to noise ratio calculations wrong for TOFTOF iTRAQ data.
    • If an R image fails to draw for some reason the rest of the report is now generated.
    • The Search Compare links to MS-Product reports from mzXML results don't work.
    • Batch Tag no enzyme searches sometimes fail if the N-terminus is heavy (eg 8 plex iTRAQ).
    • There were sometimes problems doing quantitation on calibrated data.
    • Batch Tag/Search Compare don't work with DNA or EST databases.
    • MS-Digest doesn't work with Protein converted DNA databases.
    • It is possible to create a project with the same name using Batch-Tag and Batch-Tag Web. These projects interfere with each other.
    • In a multi-sample report the fractions are sorted alphabetically rather than numerically.
    • Search Compare can run out of memory when processing very large searches.
    • There are problems if the m/z values in an mgf file aren't sorted into m/z order.
    • In MS-Bridge hits which only contained a single unlinked peptide and which contained the link amino acid weren't displayed.
    • The Hide HTML links tick box didn't work in MS-Bridge and MS-NonSpecific.
  • Changed param files:
    • deleted batchtag/params_big.xml, batchtag/params_nuc.xml, batchtag/params_nucf1.xml, batchtag/params_pa.xml, batchtag/script.xml and batchtag/sprot_default.xml.
    • const_mod.txt - iTRAQ8 Lys, Acrolein56 Modified Cysteine and Dimethyl Acrylamide Modified Cysteine added.
    • disc_score.txt
    • enzyme.txt - CymostrypsinFWYMEDLN added.
    • enzyme_comb.txt - Trypsin DE-N, CNBr/Arg-C, CNBr/V8 E, CNBr/Arg-C/V8 E and CNBr/Lys-C/V8 E added.
    • homology.txt - Formyl N Terminus added.
    • imm.txt - masses in this file adjusted for electron rest mass.
    • info.txt.
    • instrument.txt - changes to positively charge bearing amino acids, some defunct calibration parameters removed.
    • n_terms.txt - Carbamidomthyl changed, Formyl and iTRAQ8 added.
    • quan.txt - 'SILAC NC of L and SILAC R' and iTRAQ8 added.
    • usermod.txt - Oxidation of M, Carbamidomethylation of MHK, Carmbamylation of SILAC_NC K, Acetyl-met1 of K, Acetyl-met2 of K, Ubiquitination of SILAC K, Ubiquitination of SILAC_NC K, Ubiquitination2 of K, Carbamidomethylation of KHMED, Methylation of E, Dioxidation of M, Oxidation of W, Nedd8_LysC of K, Ubiq_LysC of K, Lysine Formylation and Tyrosine oxidation to 2-aminotyrosine added.
  • New param files:
    • batchtag/default.xml.
    • disc_score2.txt.
    • expectation.txt.
    • expectation.xml.
    • genelinks.txt.
    • itraq.txt.
    • itraq8.txt.
  • Changed HTML files:
    • mshome.htm
    • default.htm
    • index.htm
    • html/wiffread.htm
    • instruct/allman.htm
    • instruct/dbstatman.htm
    • instruct/faman.htm
    • instruct/homologyman.htm
    • instruct/instaix.htm
    • instruct/instnti.htm
    • instruct/instunix.htm
    • instruct/servadmn.htm
    • js/info.js
    • misc/invar.htm
    • misc/revhist.htm
  • New HTML files:
    • images/folder.gif
  • R Scripts in cgi-bin:
    • Script init.R split into two files, initargs.R and initgraph.R.
    • New R scripts expectationDensity.R, peptideDensity.R, scatterSurvival.R and quan.R.
    • Modified R script msmsErrorScatter.R.
  • Perl Scripts in cgi-bin:
    • Modified Perl script mssearch.pl.

V 4.21.4 7/3/2006 (NT/2000/XP and LINUX)
  • It is possible to make a concatenated database in FA-Index. This is a reverse or random database appended to the end of a normal database.
  • Amino acid modifications in MS-Product can now be entered as a mass in brackets eg. M(15.9949).
  • In MS-Tag from File it is now possible to override the charge in the centroid file using the Precursor Charge option.
  • The is a new MS-Product results page format with the following features:
    • Sequence and charge displayed at the top of the page.
    • Small form allowing the sequence to be resubmitted with a modified sequence, a different fragment ion tolerance, more peaks or a modified maximum fragment charge. This is useful for helping to locate the position of post translational modifications.
    • Parts of report are now contained in expandable blocks.
    • Font smaller in report.
    • Error plot slightly smaller
  • Less confusing interface to choose results name on Search Compare form.
  • Batch-Tag processes (but not Batch-Tag Web processes) are now run at a lower priority than other programs in the package.
  • The Java applet now uses an absolute rather than a relative path which should allow results to be saved.
  • The default minimum protein score in Search Compare has been changed to 22.0.
  • Slow scoring options removed in MS-Tag/Batch-Tag.
  • Fixed the following bugs:
    • Min digest fragment length option didn't work properly on MS-Digest/MS-Bridge.
    • For some instruments (eg Q-STAR) MS-Bridge/MS-NonSpecific/MS-Seq/MS-Tag didn't allow pasted peak lists with a small number of peaks as there was a mimimum number of peaks specified for different instruments. Now the peak filtering options have been disabled for pasted peak lists for both MS and MSMS data.
    • Maximum hits default in Batch-Tag and MS-Tag changed from 20000 to 2000000. The old value sometimes caused problems with Batch-Tag searches.
    • The code that deleted old temporary files didn't work properly in July. This caused a problem with MS-Product as for this reason it wasn't able to display the error graph.
  • Changed param files:
    • elements.txt - lithium added.
    • instrument.txt - high energy ion types removed from TOFTOF settings.
    • species.txt - added GLYCINE MAX and HUMAN ADENOVIRUS 5.
    • usermod.txt - added Tyrosine oxidation, DiMethylation of R, Methylation of H, Formaldehyde adduct and Hydroxymethyl.
  • Changed HTML files:
    • mshome.htm
    • revhist.htm
  • R Scripts in cgi-bin:
    • msmsErrorScatter.R
    • init.R

V 4.21.3 4/21/2006 (NT/2000/XP and LINUX)
  • There is an option to relocate the params directory. Thus parameter files can be shared by different installations via a network drive.
  • Search Compare prints out the original search parameters.
  • MS-Isotope has an option for printing isotope profiles with incomplete heavy isotope incorporation.
  • MS-Product has a scatterplot showing fragment ion mass errors against mass. Different ion types are given different colour code. The R statisitics package is required for this option.
  • Correction for incomplete heavy isotope labelling in Search Compare/MS-Display (eg you can specify a %C13 such as 98% for SILAC).
  • There is a link to MS-Isotope from the MS-Display results to help set the incomplete heavy isotope incorporation percentage.
  • Correction for overlapping of light and heavy isotope profiles in Search Compare/MS-Display.
  • Replacement of high and low designation in the reporting of quantitation rations in Search Compare/MS-Display by > and <. If there is no evidence of one of the peaks then the high/low designation is retained.
  • Better peak fitting for quantitation for heavy peptides where the monoisotopic peak previously didn't fit.
  • Correction for iTRAQ peak purity now possible.
  • Correction for incomplete single O18 conversion.
  • The accession number is now printed when Search Compare has problems setting a coverage map. Also only one such message is printed per protein.
  • Default minimum signal to noise ratio for quantitation changed from 20 to 10.
  • When Q-STAR quantitation is done the data is got is wiff file/retention time order rather than protein order. This can speed the calculations up as peptides which occur in multiple proteins are only processed once.
  • MS-Display now has a menu making it possible to select any retention time in the file for the display of MS Precursor, MS Full Scan and Quantitation report.
  • Min Best Descriminant Score options on Search Compare form now only listed for the relevant instruments.
  • Peptide Composition options on Search Compare form now hidden.
  • Probability option on Search Compare form removed.
  • Amino acid composition removed from MS-Product output.
  • Changes to Peak Spotter program:
    • There is now a link to Peak Spotter from the home Prospector page.
    • Most of database queries changed over to SELECT queries so there is no need to change the database installation now. Also it is moderately faster.
    • MSMS and PSD spectra now identified as MSMS.
    • All JOB_RUN_ITEMS are processed not just ones with an ACQUISITION flag.
    • Diagnostics tick box to help resolve problems. PEAK_LIST_ID is listed in the diagnostics.
    • Correct calibration equation used for all MSMS spectra.
    • Precursor mass no longer used to resolve MS/MSMS.
    • Correct instrument serial number written to calibration file.
    • Run numbers should be correct.
    • Spot set templates are no longer listed in the spot set list.
    • Raw data is only written out if the acquisition status is 10.
  • Fixed the following bugs:
    • Corrected some problems with electron rest mass corrections in the MS-Product fragment ion list.
    • Fixed a problem with quantitation where sometimes the raw data was truncated before the end of the high mass profile.
    • Fixed a problem with the public server whereby report headers weren't included in MS-Tag from File.
    • Links to files in the prospector temp directory sometimes had \ rather than / in the address. Eg: /prospector/4.21.3/temp\Apr_13_2006\graph1.txt
    • Incorrect year in copyright notices in results pages.
    • Peptides # in database column in Search Compare peptide report gave incorrect values when different modifications to the same peptide were alternative possibilities in the stored hits for a given spectrum.
  • Changed param files:
    • info.txt - new parameter for R installation binary and relocated parameter directory.
    • usermod.txt - SILAC L modifications
  • Changed HTML files:
    • mshome.htm
    • revhist.htm
  • Changed cgi-bin files:
    • mssearch.pl - version number now just in one place.
  • R Scripts:
    • New R scripts msmsErrorScatter.R and init.R in cgi-bin

V 4.21.2 3/8/2006 (NT/2000/XP and LINUX)
  • The search programs now print out the time elapsed since the start of the search and the time remaining until the end of the search.
  • Search Compare Peptide and Time reports can now be sorted by Mass Error.
  • Quantitation reports in Search Compare involving lots of wiff files sometimes are now quicker if only the results from a single protein are displayed.
  • Narrow scan iTRAQ scans can be combined with MSMS scans for Q-STAR data.
  • Temporary files more than 2 days old are automatically deleted at the time a new temporary file is created.
  • The search progress information is updated more often if there are less proteins in the search.
  • Doubly charged ions can now have a separate score coefficients defined in the instrument.txt file.
  • A quantitation tolerance directive (quan_tolerance) is now available in the instrument.txt file. Its only current use is to define the window for Q-STAR iTRAQ quantitation (current default +/- 0.2 Da).
  • The following columns are no long available in quantitation reports:
    • Measured Light/Heavy Intensity Ratio
    • Measured Light/Heavy Area Ratio
    • Actual Heavy/Light Intensity Ratio
    • Actual Heavy/Light Area Ratio
  • On the search Compare form Min PP Protein Score and Min PP Peptide Score have been replaced by Min Protein Score and Min Peptide Score.
  • Empty table cells now have a <td> rather than <th> html code.
  • It is now possible to look for internal disulfide bridges.
  • Fixed Following Bugs:
    • If the results name has a certain characters in it (one example is the + character). Then the link to Full Search Compare Options from the Batch-Tag results page doesn't produce the Search Compare form.
    • If the Search Compare remove (accession number) tick box is ticked then the links to the single protein peptide reports from the protein report don't give a report for a single protein.
    • Accession number limited searches of large databases (eg Uniprot) where the search gets split up into a lot of different sections can fail or run very slowly because of a memory leak.
    • Quantitation reports in Search Compare involving lots of wiff files sometimes don't work.
    • There are problems with quantitation and the MS-Display program if user modifications contain a dash (-) character.
    • The <nobr> directive has been removed for cells containing quantitation ratios.
  • Changed param files:
    • acclinks.txt - new Swiss Prot accession number link
    • enzyme_com.txt
    • homology.txt
    • instrument.txt
    • n_terms.txt
    • usermod.txt
  • Changed HTML files:
    • mshome.htm

V 4.21.1 1/6/2006 (NT/2000/XP and LINUX)
  • There is a menu offering the choice of what raw data you want to see when you click on the m/z column. The choices are MS Precursor, MS Full Scan, MS/MS or Quantitation. The should work with TOF-TOF or Q-STAR data.
  • MS-Display has a facility for switching the mode of raw data display as given in point 1.
  • The Make Project program will allow directories to contain centroid files. This is probably only relevant to TOFTOF data.
  • Centroid, raw MS and MSMS can be extracted from a 4700 database into a repository using Peak Spotter. A new Oracle procedure is used. There is no link to this page from the package as this is an administrative feature. The web page is:

    http://server_name/prospector/4.21.1/html/peakSpotter.htm

  • Multiply charged parent with and without water and ammonium losses can be labelled in MS-Product. This requires a change to instrument.txt.
  • There will be several extra options for sorting time reports:
    • RT with and without fraction being taken into account (so you can see if a peptide occurs in different fragments).
    • m/z
    • M+H so you can look for common contamonant peaks for example.
    • Charge then M+H.
    • Centroid intensity (only relevant for the LCQ).
    • Peptide score.
    • Discriminant score.
  • Time intersection reports won't include unmatched peaks.
  • Number of database entries searched will be in the output.
  • DB-Stat output now includes a histogram showing the distribution of peptide masses.
  • Better rules are used for selecting the histogram bin width when there are more data points.
  • a-SOCH4 is now an ion type that can be selected in instrument.txt.
  • Acetylations can now be specified for N terminal peptides where the database entry doesn't start with M. This required a change to the code so that if a '-' was specified in the homology.txt file then it also possible to specify 'n' as the terminal specificity.
  • The libraries have been repackaged to make it easier to make versions without MPI and/or Analyst. mssearch.cgi now doesn't include mpi so can be used for single process searches. Separate version can be made for searchCompare and msdisplay for versions with and without Analyst. This is now a simple matter.
  • The quan.txt file format has been simplified. Also it is now possible to specify more than one usermod in a quantitation experiment. This has been doen to allow SILAC_K and SILAC_R to be quantified in the same run.
  • Fixed the following bugs:
    • Fixed an bug with multi-sample peptide reports with MS data links.
    • Fixes the heavy use of memory for searches with a lot of modifications/No Enzyme. Some searches of this type will now run a lot faster.
    • Protein names in the peptide report are now "wrapped" if they are too long.
    • Fixed some bugs in the intinsic ratio quantitation calculations.
    • Lan's quantitation usermods added.
  • New param files:
    • dbstat_hist.par.txt
  • Changed param files:
    • homology.txt - changed rules for acetylation
    • instrument.txt - added new intact loss ion types
    • quan.txt
      • previous line 4 (contains a string for the modification along with the amino acid) now no longer required.
      • previous line 5, new line 4 - more than one amino acid can be specified here.
  • Changed HTML files:
    • mshome.htm
    • peakSpotter.htm
  • Others:
    • TOFTOF database needs new Oracle procedure.

V 4.21.0 12/15/2005 (NT/2000/XP and LINUX)
  • The number of significant figures printed for numbers printed with in the mantissa/exponent format has been reduced by 1.
  • Amended printing of large and small numbers so the scientific format is printed say 7.4e-7 rather than 7.4e-007. Numbers less than 1x10-3 are printed like this. Previously it was less than 1x10-4.
  • Mass error histograms aren't now done for Time reports in Search Compare just Peptide reports.
  • Fixed the following bugs:
    • Some of the strings used to identify the scans to sum together for Q-STAR iTRAQ quantitiation were being incorrectly written out to the results file. Eg:

      1998,:2009,3

      rather than

      1998,2:2009,3

    • The software can now correctly handle the situation of having no peaks in a spectrum in an mgf file.
    • The name field option on the FA-Index page mistakenly had the same CGI name as the database field. The correct name is now included.
    • Histogram of peptide m/z errors now only counts peptides from homologous proteins once.
    • Fixed error whereby Start AA and End AA contained random characters in time report if there is no peptide hit for a given spectrum.
    • The spectrum applet has been amended so it leaves less blank space at the top of the graph.
    • An error is printed if there is insufficient information in an mgf file to allow extraction of the raw data from a wiff file. This can happen if an mgf file created by an old version of the Mascot.dll is used.

V 4.20.3 12/15/2005 (NT/2000/XP and LINUX)
  • The number of MS scans in a data file is now also written to the project file.
  • CHARGE=, TITLE= and PEPMASS= can be in any order in an mgf file.
  • In an mgf file the spot number defaults to the numerical spectrum number in the file unless this is overriden by what's in the TITLE line.
  • Score no longer printed in MS-Product.
  • Phosphorylation fragmentation mask changed from sty to st.
  • Facility to automatically centroid Q-STAR runs in Batch-Tag removed.
  • Link added so MS-Tag from File can use new style form on public server.
  • Fractions only printed if more than one fraction.
  • Fixed the following bugs:
    • Deisotoping added to the instrument file for LTQ on the public server.
    • Random characters are sometimes printed at the end of error messages. This was because the message sent with the error message wasn't null terminated.
    • There was a problem dealing with mgf files with less spectra than processors.
    • An error message is now printed if there are no spectra in the data file.
    • A couple of changes have been made to stop the program halting or hanging if a Gaussian can't be fitted to a discriminant score distribution.
    • MS links only available if there is MS data in the centroid files.

V 4.0.8 1/2007 (LINUX, AIX, NT/2000/XP/XPx64)
  • New SwissProt/Uniprot database comment line supported.
  • The search programs now print out the time elapsed since the start of the search and the time remaining until the end of the search.
  • MS-Product has a scatterplot showing fragment ion mass errors against mass. Different ion types are given different colour code. The R statisitics package is required for this option.
  • Fixed the following bugs:
    • The amino acid N was erroneously listed as a protonation site for some instruments.
    • DB-Stat sometimes runs out of memory when used against a very large database. This problem was caused by the histogram feature introduced in 4.0.7.
    • Mass tolerances in programs such as MS-Fit, MS-Bridge and MS-NonSpecific were handled incorrectly for multiply charged peaks.
    • In MS-Bridge hits which only contained a single unlinked peptide and which contained the link amino acid weren't displayed.
    • The Hide HTML links tick box didn't work in MS-Bridge and MS-NonSpecific.

V 4.0.7 9/2006 (LINUX, AIX, NT/2000/XP/XPx64)
  • FA-Index can now create a random, reverse or concatenated database.
  • Some changes to Javascript code for displaying database and species items on forms.
  • Sequence database directory now defined in a parameter file rather than a Javascript file.
  • Change to distribution directory structure.
  • Errors are now printed in bold red.
  • Amended printing of large and small numbers so the scientific format is printed say 7.4e-7 rather than 7.4e-007. Numbers less than 1x10-3 are printed like this. Previously it was less than 1x10-4.
  • A completely new browser page is now generated when pressing links in Prospector results.
  • Results can now be saved and the Java graphs will still work.
  • Protein sequence printed in a more compressed format in MS-Digest/MS-Bridge/MS-NonSpecific.
  • The XML output now includes a complete set of the parameters used for the search.
  • Lithium added to the elements file.
  • DB-Stat output now includes a histogram showing the distribution of peptide masses.
  • MS-Isotope has an option for printing isotope profiles with incomplete heavy isotope incorporation.
  • The spectrum graph is MS-Product/MS-Tag can now selectively label particular ion types.
  • Some part of the MS-Product report are now in expandable blocks.
  • The MS-Product report font has been reduced.
  • Matching peaks are now shown in red in MS-Product.
  • Abort search button now hidden after searches have finished.
  • Default MS-Bridge report now works.
  • Phosphorylation fragmentation mask changed from sty to st.
  • Amino acid composition removed from MS-Product and MS-Isotope output.
  • Multiple proteins can now be separated in MS-Digest and MS-Bridge.
  • Fixed the following bugs:
    • MS-Homology crashes if a mass is specified in a sequence and no amino acid combination correspond to it.
    • The electron mass isn't currently subtracted when calculating the exact mass which could lead to a significant discrepancy at low mass (around 5 ppm at 100 amu).
    • CNBr peptides incorrectly handled by MS-Product.

V 4.0.6 11/2005 (LINUX) 3/2006 (AIX)
  • Added support for IPI and Uniprot databases.
  • New Swiss Prot format now supported.
  • Some work has been done to make the forms and results pages XHTML compliant to the xhtml1-transitional standard.
  • MS-Product maximum charge increased to 25.
  • MS-Isotope maximum sequence length increased to 60.
  • Less NCBI entries now have unreadable species.
  • Fixed the following bugs:
    • The delete DNA database option in FA-Index doesn't delete all the DNA database files.
    • MS-Homology fails to calculate the correct score if two or more of the sequences entered have different lengths and match the same bit of database sequence with the same number of errors. Only the shorter matching sequence is now retained.
    • y type ions are off by 2 Da in MS-Comp.
    • A HTML break code is printed at the top of the report if XML output is chosen. This problem doesn't occur if the results are saved to a file.

V 4.0.5 11/2002 (AIX and NT/2000)
  • MS-Bridge now has a user defined link option.
  • New forms MS-Bridge Upload and MS-Product Upload which are used when the user wants to upload data from file. This prevents the problem with "security precautions" preventing browsing backwards and forwards from the results page to the form. If you now use the standard MS-Product and MS-Bridge forms you will no longer get this problem.
  • Abort search button removed from MS-Digest and MS-Product.
  • Multiple losses flag no longer reported if not set.
  • Program links now come up in a new browser page.
  • MS-Isotope works to higher masses.
  • Elements of the form 13C or 2H can now be used in the elements.txt file.
  • MS-Product spectrum showing match (after following link from MS-Tag) now shown at top of the results page.
  • B and Z now considered as Unknown Amino Acids for MS-Tag search mode.
  • Fixed the following bugs:
    • MS-Fit and MS-Tag batch searches have a write text file option which doesn't do anything.
    • MS-Fit and MS-Tag crash if no data is entered.
    • MS-Seq composition exclude option doesn't work.
    • Command line FA-Index instructions confusing.
    • The first fragment ion peak is not passed to MS-Product when a peptide sequence link is from the MS-Tag results.
    • The NCBI ftp site used for most of the databases has now changed.

V 4.0.4 05/2002 (NT/2000 only)
  • Fixed the following bugs:
    • The user defined amino acids u, v, w and x don't have their masses correctly initialised.

V 4.0.3 04/2002 (NT/2000 only)
  • New summary report added to protein summary report in MS-Tag batch programs.
  • Identical peptides now count as a single hit in MS-Tag. For example if you specify the maximum reported hits as 5 then the first 5 distinct hits are reported.
  • Graph display option added to MS-Bridge.
  • Fixed the following bugs:
    • Sometimes MS-Product doesn't display product ions when accessed via a link due to there being no specified instrument parameter. This problem is apparent, for example, when going from MS-Tag to MS-Digest and then to MS-Product.
    • Link to MS-NonSpecific from home page incorrectly specified.
    • MS-Fit, MS-Bridge, MS-NonSpecific can't deal with average mass.
    • In the MS-Fit results hits containing two cysteines are reported twice.
    • MS-Product calculate the internal ions masses incorrectly if the N-terminus is modified.
    • MS-NonSpecific hits reported incorrectly. The peptides all have an extra amino acid at the end.
    • Links to MS-Tag Unknome still available.

V 4.0.2 03/2002 (NT/2000 only)
  • Mascot generic format now available as a data format in MS-Tag.
  • Fixed the following bugs:
    • In Netscape 4.7 and older browsers the links to other programs sometimes don't work because spaces in the URLs aren't escaped.
    • Detailed report flag not passed on when doing mixture searches from MS-Fit.

V 4.0.1 03/2002 (NT/2000 only)
  • New program MS-NonSpecific which can look for non-specific cleavage hits in one or more specified proteins. There is a link to this program from the MS-Fit results page.
  • Four user defined amino acids are now available (u, v, w and x).
  • Maximum peptide length in MS-Product increased to 100 amino acids.
  • Protein summary report not displayed in MS-Tag if only one data set.
  • Protein summary report in MS-Tag now optional.
  • Protein summary report in MS-Tag num contains the number of peaks in the spectrum.
  • Graphs in MS-Fit/MS-Tag now optional.
  • Errors no longer reported on MS-Tag graphs.
  • HPLC and Bull Breese indicies now optional in MS-Digest report.
  • Chem score now available for MS-Fit/MS-Bridge/MS-Digest.
  • Parameter for link type in MS-Bridge are now defined in a file.
  • MS-Bridge/MS-Digest can now display results for multiple proteins.
  • There can be multiple user defined proteins in MS-Digest/MS-Bridge.
  • No link option now available in MS-Bridge.
  • Table in MS-Fit summary showing which peaks match which hits.
  • Rank removed from MS-Fit Report.
  • Peptide composition option added to MS-Bridge/MS-Digest.
  • Separate batch and web batch forms for MS-Fit/MS-Tag.
  • Contaminant masses option added to MS-Bridge.
  • Detailed report now optional in MS-Fit/MS-Tag.
  • Fixed the following bugs:
    • Multiple charges don't work in MS-Digest.
    • Multiply charged peaks aren't found in MS-Tag.
    • Mixed digests don't work.
    • User protein field needs to be cleared before MS-Digest works.
    • MS-Fit homology search doesn't work.
    • HPLC Index incorrectly reported in MS-Digest XML output.
    • Some programs don't work with older versions of Netscape/Internet Explorer.
    • Pdefault and Ddefault database prefixes incorrectly named in the manual (they were called PDefault and DDefault).
    • Empty protein/DNA entry not possible in a database.
    • Sometimes names/accession numbers/species aren't reported for Pdefault and Ddefault type databases.
    • W-ion masses calculated incorrectly.

V 4.0.0 01/2002 (NT/2000 only)
  • New program MS-Homology for doing remote homology searches.
  • New program MS-Bridge. This program does an MS-Fit style search on a single protein and can find disulphide or DSS linked peptides and peptides with an unlimited number of user defined modifications.
  • Batch search facility added to MS-Fit and MS-Tag. The data can be upload from a file on the user's local disk.
  • MS-Fit and MS-Tag can display the input data showing matched and unmatched peaks.
  • MS-Tag and MS-Product can handle high energy fragment ions.
  • MS-Fit has a systematic error parameter.
  • MS-Tag has a regular expression parameter.
  • Immonium and other low mass ions are now defined by elemental formula and the exact mass is displayed.
  • The programs can now give XML output.
  • Option to treat composition ions as normal ions in MS-Tag.
  • MS-Digest can now have an unlimited number of user defined modifications.
  • Facilities for reading extra comment line information added to FA-Index/MS-Digest.
  • MS-Bridge search can be invoked from MS-Fit.
  • MS-Product can accept a data set and show matching peaks.
  • MS-Product can display ions with multiple neutral losses.
  • MS-Tag Unknome program removed.
  • Pre search only option added to MS-Pattern.
  • Species codes option added to MS-Pattern and DB-Stat.
  • pI search option added to MS-Pattern.
  • Search mode option removed from MS-Pattern.
  • If a database entry has multiple comment lines then all of them are searched during accession number, species or name pre-searches.
  • Combinatorial peptide output option removed from MS-Pattern.
  • MS-Isotope now plots peak profiles and can plot a profile of an averagine mass. An averagine is an average amino acid and is one of the concept used in automatic centroiding.
  • The MS-Isotope elemental composition input item can now accept all defined elements.
  • Max. % Unmatched Ions, Max. Num Unmatched Ions and Min. Num Matched Ions in MS-Tag merged into a single parameter. Min. % Matched Ions added.
  • Maximum fragment mass parameter added to MS-Digest.
  • The FA-Index database summary report now display protein molecular weights and pIs.
  • The FA-Index database summary report now has MS-Digest index number links and accession number links. If there are multiple comment lines they are all shown.
  • The displayed precision for masses, masses errors and intensities can be defined in the instrument.txt file.
  • Fixed the following bugs:
    • No fragment ions are reported in MS-Product if you click on a peptide sequence link in MS-Digest.
    • Tolerance incorrectly handled for multiply charged data if mmu tolerance units is used.
    • Accession number link in results pages doesn't work for Ludwignr database.
    • Some NCBInr entries are reported as having UNREADABLE species which are in fact reference entries with more than one comment line. Such entries sometimes have more than one species.
    • Only Da tolerance works if the data is negatively charged. A work around is to define tolerances as negative numbers for negatively charged data.
    • MS-Tag save hits to file doesn't work properly.
    • H3PO4 and SOCH4 losses are not reported in MS-Product if the instrument specific default ion types tick box is selected.
    • MS-Digest should print an error message if invalid amino acids are used in a user protein (eg, if the user uses lower case letter by mistake).

V 3.4.1 10/2000 (NT/2000 only)
  • MS-Fit can now accept a list of contaminant masses as a parameter. Data peaks which are within the tolerance of the contaminant peaks will be deleted from the data set before the search takes place. All charge states are considered.
  • The facility to list search parameters at the end of the report, rather than the beginning, has been removed.
  • Phosphorylation of tyrosine is now considered in MS-Product and MS-Tag.
  • Support added for Ludwig non-redundant database.
  • In MS-Tag there is now a choice between maximum % unmatched ions, maximum number of unmatched ions or minimum number of matched ions.
  • Fixed the following bugs:
    • MS-Comp doesn't work if the full amino acid composition of the ion is specified.
    • DB-Stat crashes if the pre-searches select no entries.
    • If a selected accession number is not present in the database the program either prints an incorrect error message or crashes.
    • If the instrument specific default ion types are selected in MS-Product or MS-Tag then the default lists of amino acids which are defined in instrument.txt for MSMS fragmentation are not initialised properly.
    • If the pre-searches select no entries it is still possible for the search programs to get a hit.
    • The name and species pre-searches don't work properly it one of the names/species contains spaces.
    • When a subsequent MS-Fit search is invoked from the MS-Fit results page to find mixture components an obselete name is used to describe the data format. This is not known to cause any problems at present.
    • The coverage count in MS-Fit is out by 1 if the last amino acid in the protein is included in one of the hits.

V 3.4.0 8/2000 (NT/2000 only)
  • The search programs can now search databases containing the sequence of an entire genome.
  • There is a new maximum hits parameter on MS-Tag which controls when a search is aborted.
  • The DB-Stat program can now do a pre-search based on a list of species names. The species names used are the ones contained in the database comment lines. These vary from database to database. The species name list can also be used as a pre-search parameter in FA-Index. Licensees could add this pre-filter to the other search programs if required.
  • The programs can now be operated directly from the command line with the search parameters specified via command line arguments. HTML style escape characters can be used to deal with newline characters and spaces, etc.
  • MS-Digest now has an open reading frame parameter when used with DNA databases and only gives results for that reading frame. This allows it to be used with single entry genome databases.
  • In MS-Tag/MS-Seq the parent error is reported in the tolerance units.
  • The elements file has been updated. The masses were taken from Audi, G., Wapstra, A. H., Nucl. Phys. A, Vol. 595, pp. 409-480 (1995).
  • Element definitions have been added for Deuterium, Chlorine, Fluorine, Sodium, Potassium, Zinc, Selenium, Bromine and Iodine.
  • MS-Fit can be now used as a pre-filter for MS-Seq or MS-Tag.
  • The MS-Tag matching ion table now has 12 ions per row.
  • The size of the memory map used by the programs can now be controlled. This leads to faster operation in some circumstances.
  • MS-Tag now uses percent unmatched ions rather than number of unmatched ions.
  • There is an option on the MS-Fit results page to submit the unmatched masses to another MS-Fit search and thus search for subsequent components.
  • There is an option on the MS-Fit results page to submit a single unmatched mass to a No enzyme MS-Tag search on the hit protein. This will find peptides with non-specific cleavages.
  • Some additional tags in the form of html comments have been added to the MS-Fit results to facilitate cooperation with automation programs. Also the text version of the MS-Fit report has been tidied up.
  • ICAT-light, ICAT-heavy and IDEnT have been added to cysteine modification file. However the results are not currently filtered so that they only contain cysteine containing peptides.
  • The species.js file can now be updated automatically from the FA-Index page. This means that only the msparams/species.txt file needs to be edited when adding species definitions.
  • There has been a comprehensive rewrite of the software which extracts species, accession numbers and names from database comment lines.
  • There is now a new Protein Propsector email address.
  • The percent TIC, mean error, data tolerance and mean number of missed cleavages are printed after an MS-Fit hit. If intensities aren't specified then the percent TIC value will be the same as the percent masses matched. The mean error is useful for diagnosing systematic errors in the results - indicating a calibration problem. The data tolerance is twice the standard deviation of the results and is the number that should be used as a tolerance parameter in the absence of systematic errors. This number is more reliable if there are a reasonable number of matching peaks (say 10). Also the number is only valid if all the matched peptides are real hits.
  • The species, accession number and name searches have been removed from MS-Pattern.
  • The molecular weight and pI pre-searches are no longer available for DNA databases.
  • Species collections can now contain other species collections (eg MAMMALS could contain RODENTS).
  • Fixed the following bugs:
    • There is a limit to the size of the database that can be used of around 2 GBytes.
    • The hit information line in MS-Fit containing the percentage of hits, size, PI and protein name now makes up the first line of the detailed result table. Netscape and IE display the results fine but when they are copied from IE into Word the first column of the table is formatted to the width of the information line. This pushes everything else together resulting in a messy table that has to be reformatted by hand.
    • The column header is MH+ in MS-Digest when the data in multiply charged.
    • Every 50th peak in MS-Digest doesn't get reported.
    • If there is only a single base on the last line of an entry in a DNA database then frames 5 and 6 come out the same. This only affects a small proportion of the entries.
    • The protein sequence is erroneously appended to the name for a few NCBI entries (eg. Accession no:464430).
    • MS-Tag crashes if there are more than 400 internal ions in a potential hit. This only affects very high mass peptides.
    • The Genpept accession number link doesn't work.
    • The Owl accession number link doesn't work.
    • MS-Tag in homology mode sometimes fails to find hits that it should find if the number (or %) of unmatched ions is too low.
    • The lowest mass peptide is not reported in MS-Digest. This isn't normally a problem as masses below 500 Da aren't displayed by default.

V 3.2.2 12/1999 (NT only - not released)
  • Name of MS-Edman program changed to MS-Pattern.
  • Pre-searches based on the name field and a list of accession numbers are now possible in MS-Fit, MS-Tag, MS-Pattern and MS-Seq.
  • The name field can be used as an additional parameter in FA-Index and DB-Stat.
  • A list of accession numbers can be used as an additional parameter in FA-Index.
  • End terminus digesting has been added to MS-Digest.
  • MS-Fit can now have zero peaks entered. This allows searches of just pI, MW, etc.
  • MS-Fit results can be sorted based on pI or intact protein molecular weight.
  • A default database type has been added. This allows Prospector to be used with FASTA format databases with any comment line format. Prospector assigns the accession number to the numerical position of the entry in the database the species as UNREADABLE and the name as the entire comment line.
  • A more meaningful error message is printed if the database is not present on the server.
  • The procedures for adding Cysteine modifications have been simplified.
  • Web server users can now control the minimum peptide mass and the minimum peptide length in MS-Digest.
  • Multipart form data is now supported in addition to get and post.
  • The absence of an immonium ion can be used to denote absence of an amino acid in MS-Tag.
  • Accession numbers are now saved when hits are saved to a file.
  • DB-Stat prints out the total number of amino acids in the entries matching the search conditions.
  • The mass and ion type columns have been swapped in the final MS-Product table.
  • A column listing the number of missed cleavages has been added to the MS-Digest report.
  • More than one of a given amino acid can be specified as a partial composition in MS-Comp.
  • In MS-Tag/MS-Seq the fragment error is reported in the tolerance units.
  • Fixed the following bugs:
    • IUPAC ambiguity codes not supported in DNA to protein conversions.
    • mmu tolerance calculations incorrect.
    • The programs crash if the msparams/colors.txt file is missing.
    • MS-Fit MOWSE scores can be incorrectly ranked if the score overflows what can be stored in a 4 byte integer number.
    • The format of the OWL database has changed. This means that most of the time the link from accession number in the reports doesn't work.
    • After the MS-Pattern list of sequences option has found a hit in a protein it only starts looking for new hits at the end of the peptide it has just found whereas it should start looking at the next amino acid.
    • Pepsin enzyme rules incorrect.
    • Some SwissProt entries don't have accession numbers. This causes problems with the UNIX versions of Prospector.
    • The delta mass column in the MS-Pattern and MS-Tag reports can span 2 lines when viewed on Internet Explorer.
    • Next 20 entries button on the FA-Index Database Summary Report doesn't work if seqdb directory or msparams directory has been relocated.

V 3.2.1 3/1999
  • The mutation/modification feature in MS-Tag/MS-Fit now has more options. The options can also be programmed by licencees.
  • The form entries for the Max. # of mismatched AA's in MS-Edman, the Min. # matches with NO AA substitutions in MS-Fit and the Max. # unmatched ions in MS-Tag have been changed to allow any number to be entered.
  • Fixed the following bugs:
    • There are sometimes problems with inputs of lists of text strings (eg. list of sequences in MS-Edman) if the cursor does not end up at the start of the line underneath the last text string. There are problems both when the cursor ends up directly at the end of the last text string (with no carriage return) and when there are lines after the last text string containing only space or tab characters.
    • Setting the ion types in MS-Comp to include anything except MH+, y or b+H2O and the combination type to elemental caused the peptide mass and mass error columns in the report to show incorrect results.
    • There are sometimes problems with inputs of lists of text strings (eg. list of sequences in MS-Edman) if the cursor does not end up at the start of the line underneath the last text string. There are problems both when the cursor ends up directly at the end of the last text string (with no carriage return) and when there are lines after the last text string containing only space or tab characters.
    • Excluded species entries have to be placed after multiple species entries in the species.txt file for multiple and excluded species filters to work correctly.

V 3.2.0 2/1999
  • MS-Seq introduced. This is our implementation of the Mann and Wilm sequence tag algorithm.
  • Database statistics program DB-Stat added.
  • MS-Product now works with multiply charged ions.
  • MS-Product now displays a list of the theoretical fragment ions in mass/charge order.
  • One of the MS-Fit/MS-Digest Considered Modification is now user programmable. This replaces the Phosphorylation of S, T and Y option.
  • An instrument parameter has been added to some of the programs. This currently defines mass accuracies for reports, ammonia loss aas, water loss aas, positive charge bearing aas, maximum internal ion masses and fragmentation ion types.
  • Now no support for non-JavaScript aware browsers.
  • One release supports both the Internet Explorer 4 and Netscape Navigator 4 browsers.
  • Licencees can now control the minimum peptide mass and the minimum peptide length in MS-Digest.
  • Licencees can now enter a mixture of monoisotopic and average data into MS-Fit.
  • Licencees can now control whether the search parameters in MS-Fit, MS-Edman, MS-Tag and MS-Seq appear at the top or bottom of the output.
  • Licencees can now define the number of hits which cause an MS-Tag or MS-Seq search to abort.
  • FA-Index can now deal with the SwissProt database supplied by NCBI.
  • MS-Comp now works with a range of fragment ion types.
  • There is now only one species alias file which is used for all the databases.
  • SwissProt URL changed.
  • FA-Index now has an option to convert DNA databases to a protein format. This makes the searches somewhat faster but doubles the database size.
  • Licencees may now change the page colors.
  • MS-Tag users can now specify a-H2O, y-H2O and c ions.
  • The JavaScript files have been simplified.
  • The msparams files now have .txt on the end of the file names.
  • The dbEST.spl.txt file has been updated.
  • The links to similar programs by other groups have been checked.
  • The database summary report on FA-Index can now display protein sequences. The sequences can be pasted into the MS-Digest user supplied protein sequence box.
  • s, t and y can now be used in the MS-Digest User Protein.
  • MS-Isotope now works with peptide or elemental formulae containing phosphorus.
  • MS-Comp now works if Combination Type is set to Elemental.
  • MS-Fit now has a column reporting the m/z submitted if any of the data is multiply charged.
  • Fixed bug which caused MS-Tag to sometimes give false positives with the CNBr digest in which the parent ion didn't match.

V 3.1.1ie 8/1998
  • A version of 3.1.1 intended for use with Internet Explorer 4. It only contains Javascript which is compatible with Internet Explorer 4.
  • The next and previous amino acids are now always displayed on the same line as the peptide sequence.

V 3.1.1njs 8/1998
  • A version of 3.1.1 intended for use with older browsers. It contains no Javascript.
  • Fixed bug in MS-Fit which causes first column of the detailed report to be too wide when using the Internet Explorer browser.

V 3.1.1 7/1998
  • In MS-Edman sequence and mass mode the results have to match the sequence when the .* wildcard used.
  • MS-Fit, MS-Tag and MS-Edman search conditions now at the end of the report. They can be accessed via a link from the top of the report.
  • MS-Digest report gives protein amino acid composition.
  • MS-Isotope prints an error message rather than crashing if the monoisotopic peak abundance is too low.
  • MS-Isotope limit on the length of the peptide sequence removed.
  • MS-Tag reports fragment ion m/z's to two decimal places.
  • Fixed bug in the MS-Tag output which caused the DNA and open reading frame results not to line up with the headers.
  • Fixed bug which caused an error in the pI calculation under certain conditions.
  • Copyright notices updated.
  • msparams, seqdb and results directories can now have their locations defined in ucsfhtml/js/info.js.
  • In the msparams3.1/*.sp files the species specified in a species collection don't have to be in the same order as the single species specifications.

V 3.1 4/1998
  • MS-Fit has an optional MOWSE style scoring system (Pappin et al, Current Biology, 1993, Vol 3, No 6, pp. 327-332).
  • MS-Fit results contain a link to a coverage map displayed in MS-Digest.
  • MS-Fit searches can be constrained by pI range; MS-Edman, MS-Digest, MS-Fit and MS-Tag report the pI of the intact protein in the search results.
  • MS-Isotope introduced, as a tool for calculating and visualizing isotope patterns of peptides and organic molecules.
  • MS-Fit can search the hits saved by MS-Fit or MS-Edman.
  • MS-Tag can search the hits saved by MS-Fit, MS-Edman, or MS-Tag.
  • MS-Edman can search the hits saved by MS-Fit, MS-Tag, MS-Tag Unknome, or MS-Edman.
  • MS-Tag has an option of specifying an average parent mass along with monoisotopic fragment masses.
  • MS-Fit, MS-Tag, and MS-Edman report hits up to the specified maximum reported hits when this value is exceeded instead of generating an error.
  • MS-Digest calculates masses of multiply-charged ions.
  • MS-Comp has an elemental composition search option which includes nitrogen rule and valency checks.
  • MS-Edman has options for searching lists of names, species and accession numbers. This option would typically be used in conjunction with FA-Index to create subset databases.
  • Mixtures of 2 or more digests are possible; you can mix N and C terminal digests and any digest with CNBr.
  • MS-Fit and MS-Digest have the option of looking for fragments containing either acrylamide modified cysteines or another form of cysteine.
  • The species filtering mechanism has been expanded to allow searches limited to a collections of species and searches which exclude certain species.
  • PTC added as an N terminal group option.
  • Additional options added to the DNA frame translation parameter.
  • The digest cleavage rules are defined in a file. Licensees can thus add new digests or modify existing ones.
  • The list of available options for the database, terminal groups, cysteine modification, digest and species parameters are defined in one place for all the programs, for easier updating by licensees.
  • The programs can handle database files with carriage return and line feed at the end of the line as well as just line feed (ie. both DOS and UNIX ASCII).
  • Licensees can now run FA-Index from a browser page. It also has options for creating subset databases based on species/molecular weight filters and from saved results files. Also new entries can be added to existing databases and databases can be created from scratch. A database summary report has also been added.
  • A new file (suffix .sl) is created by the FA-Index program when it is makes the index files for a database. The file contains an alphabetic listing of the species aliases which occur more than ten times in a given database, for easier creation of species collections by licensees.

V 3.0.4 4/1998
  • Changed the way in which databases with the same accession number links and/or species alias files can be grouped.
  • Fixed bug for printing error message with faulty species alias lists.

V 3.0.3 4/1998
  • Limit removed on the number of allowed user databases.
  • Fixed bug whereby alphanumeric accession numbers in DA.. databases didn't work.
  • The software can now deal with changes to the Owl comment line introduced after revision 30.
  • Minor bug in the MS-Tag abort facility fixed.
  • Updated Owl.sp file implementing improved species searching.

V 3.0.2 3/1998
  • Cosmetic changes to the MS-Fit output including addition of comment tags.
  • Pressing stop on client browser aborts MS-Tag and MS-Edman searches on server.
  • Fixed bug in MS-Tag where automated immonium assignement altered multiply charged ion assignments.
  • Fixed complement strand DNA translation so frames 4,5,6 are correct.

V 3.0.1 9/1997
  • MS-Fit searches can be terminated by pressing the browser STOP button.
  • Fixed cosmetic bug in MS-Fit multiply charged output. Charges were displayed above table in Detailed Results, instead of as subscripts on input masses.

V 3.0 7/1997
  • Extensive overhaul of instructions for most programs,installation and administration.
  • Multiply charged ions for electrospray allowed.
  • Dynamic memory allocation eliminates the restriction on maximum number of masses that can be input to MS-Fit and MS-Tag.
  • Intact Protein MW pre-filter can be bypassed in MS-Fit, MS-Tag, and MS-Edman.
  • MS-Fit Homology mode implemented by adding mutation matrix routines from MS-Tag.
  • MS-Fit results can be saved to a file.
  • MS-Tag can search the hits saved from MS-Fit.
  • MS-Tag no errors and allow error modes renamed identical and homology modes.
  • MS-Tag results split into summary and detail reports.
  • MS-Tag output shows mass error on fragment ion masses.
  • MS-Tag allows use of monoisotopic parent mass and average fragment masses.
  • MS-Tag, MS-Edman, and MS-Comp allow for modified peptide termini to be designated.
  • MS-Tag allows for immonium and related ion masses to be entered directly.
  • MS-Tag b+H2O ion type modified to allow occurence when ion contains K.
  • Maximum internal ion mass in MS-Tag increased from 500 to 800 Da.
  • Improved implementation of de novo sequencing in MS-Tag (searching Unknome), particularly with display of results in degenerate peptide form.
  • MS-Edman modified to accept a list of sequences (expected to come from MS-Tag Unknome mode results).
  • MS-Edman modified for better homology searching by allowing mismatched amino acids.
  • Results now display the version number of the program in the footer.
  • All input variables internally assigned default values so that automated bypassing of the HTML input form doesn't crash the program if some input variables are not supplied.
  • The URL's linked to from the peptide sequence and the MS-Digest index number are now externally modifiable by a server administrator.
  • Prospector logo first used.
  • DN1, DN2, DA1, DA2, PN1, PN2, PA1, and PA2 prefixes for generic FASTA formatted databases introduced.
  • Fixed bug in MS-Tag homology mode so star ions are matched when only N-terminal ion types OR only C-terminal ion types are designated.

V 2.0 2/1997
  • Whole package of programs now called Protein Prospector.
  • 6-frame translation added to handle dbEST.
  • MS-Fit, MS-Tag output contains html comment tags to facilitate possible automated parsing of redirected output.
  • Input variable names unified across htm files for all programs to facilitate possible automated input bypassing of HTML forms.
  • MS-Comp introduced.
  • Preliminary implementation of de novo sequencing in MS-Tag (searching Unknome).
  • MS-Tag allow errors mode control of mutation matrix added.
  • MS-Tag allow errors mode searches speed increased.
  • Fixed bug in global error handling display.
  • MS-Fit, MS-Tag, MS-Edman have variable maximum number of hits displayed.
  • MS-Fit calculates % of protein covered by matched peptides.
  • MS-Fit, MS-Tag, MS-Edman allows for a sample ID (comment) input field.
  • MS-Digest allows user specified protein sequence.
  • MS-Digest, MS-Product allows user specified amino acid.
  • Fixed bug pertaining to unreadable species in NCBInr database.
  • faindex creates database_name.usp file for unreadable species entries.
  • MS-Product; added b+H2O; a,b,y-H3PO4; b,y-SOCH4; Y; and N,C-term ladder ion types.
  • MS-Product modified to display both monoisotopic and average parent masses.
  • MS-Product prints fragment masses to 2 decimal places.
  • MS-Product fixed so c ions are correctly calculated.
  • Changed suffix on forms from html to htm.
  • Made source code portable to Windows NT.
  • Shifted software development environment to PC.

V 1.1 8/1996
  • Added MS-Edman program.
  • Added NCBInr database usage.
  • Implemented global error handling.
  • Fixed bug in MS-Tag associated with incorrect labeling of star ion types in allow errors mode.
  • Fixed bug in MS-Digest retrieval by accession number.
  • Added elemental composition and amino acid composition calculation to MS-Product.
  • Cosmetic revisions to output display in MS-Fit and MS-Tag.
  • Allowed comments in msparams/database.sp files.
  • Separated source code libraries.

V 1.0 6/1996
  • Programs available for use only on the world wide web prior to 6/1996 (starting 10/1995), and not distributed to licensees for use locally. Work on Protein Prospector started in 04/1995.