The codebase of the OpenMS project
Dear OpenMS-Users,
We are excited to share an experimental update with our community, mainly targeted at platforms that depend on Conda packages. Please note that this is a partial and unannounced release, focused on delivering novel features and major changes that we're actively testing and refining. While these features are still in an experimental phase, we encourage adventurous users and platform integrators to explore and provide feedback.
The source code and precompiled installers (Windows, Linux, MacOSX) are available at the bottom of this page or here.
Note: the Windows installer has been updated (Nov 16th 2023) to re-establish functionality of the OpenMS GUI tools (like TOPPView, TOPPAS etc) - which were misconfigured in the first release.
Important Notes:
Please use this opportunity to test and provide feedback on these new features, as your input will play a vital role in shaping their development.
Thank you for being a part of our community and for helping us make OpenMS even better!
What's new:
Fixes:
Misc:
Cleanup of old/unused tools and code:
Full Changelog: https://github.com/OpenMS/OpenMS/compare/Release3.0.0...Release3.1.0
we are proud to announce the release of OpenMS 3.0.0 (June 2023).
The source code and precompiled installers (Windows, Linux, MacOSX) are available at the bottom of this page or here.
For detailed installation instructions and more options, please visit https://openms.readthedocs.io/en/release3.0.0/openms-applications-and-tools/installation.html.
This is a full release, i.e. a major version increase from 2.0 to 3.0. Highlights of these changes are listed at the end of this page.
Note: The Windows-Installer has been updated on Nov 16th 2023 to allow installation on systems with a lot of other software preinstalled (potentially leading to errors during installation of OpenMS).
e.g.
e.g.
Removed tools:
Supported compilers (when building from source):
Full changelog: OpenMS 2.8 → 3.0
FLASHDeconv and FLASHDeconvWizard: Harness ultra-fast high-quality deconvolution of top-down MS data. These tools enable rapid and accurate deconvolution, ensuring efficient and precise data analysis.
NucleicAcidSearchEngine: Enter the world of RNA analysis with NucleicAcidSearchEngine, a tool that annotates nucleic acid identifications to MS/MS spectra.
OpenPepXL, OpenPepXLLF and related tools: Perform comprehensive protein-protein cross-link analysis covering a wide range of chemical cross-linkers.
Epifany: Take your protein inference to new heights with Epifany, a Bayesian protein inference tool that offers accurate and reliable results for complex proteomics analyses.
FeatureFinderMetaboIdent: Detect features in MS1 data based on metabolite identifications with FeatureFinderMetaboIdent. This tool enhances metabolomics analyses by accurately identifying features for further investigation. Check out our Umetaflow workflow or the pyopenms documentation for details.
GNPSExport: Export consensus features into MGF format with GNPSExport. This tool simplifies data sharing and collaboration, streamlining your data analysis workflow.
ProteomicsLFQ: Explore a standard proteomics LFQ pipeline in a single tool: ProteomicsLFQ. A tool designed for reliable quantification of proteins.
QualityControl: Compute various QC metrics from input files with QualityControl, providing essential quality assessments for your data. This versatile tool offers a comprehensive view of data quality.
Optimized RT alignment with MapAlignerTreeGuided, a new tool that aligns maps through hierarchical clustering based on shared IDs.
MetaProSIP, the tool for protein-SIP experiments gained support for Deuterium and heavy Oxygen labeling.
General Enhancements: Streamlining your developer experience The OpenMS 3.0 codebase has been updated to C++17. Additionally, the configuration storage path on Linux has changed to ~/.config/, making it easier to manage user-specific configurations.
Library and Performance Improvements: Enhancing Data Analysis The OpenMS library has undergone significant updates, resulting in improved mass calculations, peak integration, and isotope distributions. The library now supports more precise peak integration methods, ensuring the accuracy and reliability of your data analysis.
User Interface and Usability: Enhancing Your Workflow Several GUI tools have received notable improvements in OpenMS 3.0. TOPPView, TOPPAS, and ParamEditor have been enhanced for better usability and additional data visualization capabilities.
Module Removals and Deprecated Tools: Streamlined and Focused OpenMS 3.0 removes several deprecated modules and tools. This focused approach ensures a more efficient and effective user experience.
For an exhaustive list of changes between OpenMS 2.0 - OpenMS 3.0 please refer to the changelogs.
Best regards, The OpenMS-Developers
Dear OpenMS-Users,
we are proud to announce the release of OpenMS 2.8.0. Grab it here
In the following you find all important changes to the previous version:
Best regards, The OpenMS-Developers
Added wrap-doc methods #8 by @rahul799 in https://github.com/OpenMS/OpenMS/pull/5459
Code Arrangement Changes #8 by @Arraxx in https://github.com/OpenMS/OpenMS/pull/5476
code arrangement changes -10 by @Arraxx in https://github.com/OpenMS/OpenMS/pull/5492
[Update] Allow more isotope errors in Comet by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5502
[FIX] Better error message for nr runs in PLFQ IDs by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5503
[FIX] Add origin for simulated IDs by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5504
[Feature] picked protein fdr by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5488
[Fix] picked protein fdr by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5509
Update Plot2DCanvas.cpp by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5480
code arrangement changes -14 by @Arraxx in https://github.com/OpenMS/OpenMS/pull/5510
Code Arrangement changes-15 by @Arraxx in https://github.com/OpenMS/OpenMS/pull/5519
adding-wrap-doc-method-17 by @rahul799 in https://github.com/OpenMS/OpenMS/pull/5520
fix bug if experimental design is not given by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5522
fix bug in Epifany introduced by new ParamValue class by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5527
adding-wrap-doc-method-19 by @rahul799 in https://github.com/OpenMS/OpenMS/pull/5532
[fix] add qc-cv legacy CVs by @poshul in https://github.com/OpenMS/OpenMS/pull/5529
adding-wrap-doc-method-20 by @rahul799 in https://github.com/OpenMS/OpenMS/pull/5537
PLFQ Write chromatograms for debugging by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5536
[Feature] Try to add descriptions to Param class repr in pyopenms by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5544
[Fix] Remaining memory leaks in tests by @dvdvgt in https://github.com/OpenMS/OpenMS/pull/5494
[cython] link to openmp by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5498
[FIX] AMS mztab by @oliveralka in https://github.com/OpenMS/OpenMS/pull/5549
[FIX] PyOpenMS macOS 11.5.1 (10.16) by @oliveralka in https://github.com/OpenMS/OpenMS/pull/5477
[fix] aaseq python ext. by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5555
overwrite design file names with input file names (as we know those e… by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5557
adding-wrap-doc-method-22 by @rahul799 in https://github.com/OpenMS/OpenMS/pull/5560
Do not overwrite OPENMS_DATA_PATH in PyOpenMS if it is already set by @radusuciu in https://github.com/OpenMS/OpenMS/pull/5562
[FIX] Consider fixed mods for terms, reading pepXML by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5548
[FIX] Forgot C-term fixed mod lookup in pepXML by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5564
[CMAKE] option to enable LTO by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5559
[FEATURE] Export isotope errors when reading pepXML by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5565
Added Unimod Modifications to parameters of MSFraggerAdapter by @tillenglert in https://github.com/OpenMS/OpenMS/pull/5512
[refactor] moved percolator in file functionality into library by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5570
[FIX] AssayGeneratorMetabo Test (wo SIRIUS) by @oliveralka in https://github.com/OpenMS/OpenMS/pull/5551
[Internal] Add ParamCTDFile to write Param to CTD File with only standard dependecies by @rubengruenberg in https://github.com/OpenMS/OpenMS/pull/5475
[Fix] missing cstddef for ptrdiff_t by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5576
[ADD] IDMerger annotate_file_origin default true by @oliveralka in https://github.com/OpenMS/OpenMS/pull/5578
[Feature] basicproteininference on cxml by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5561
[Pyopenms] Update help in init.py by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5583
make reindexing the default by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5581
[GH Actions] remove cmake_find_debug by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5586
[FIX] add missing include by @hroest in https://github.com/OpenMS/OpenMS/pull/5588
[Feature] make modifications better for pyopenms by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5584
fixed unused variable warnings by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5597
Feature/im calibration bugfix by @hroest in https://github.com/OpenMS/OpenMS/pull/5595
Spectra are not stored if only meta data is read. by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5600
Fix/comparator utils by @JangJang3 in https://github.com/OpenMS/OpenMS/pull/5601
[pyopenms] fix wrapping of idXML store by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5605
Feature/header cleanup inc by @hroest in https://github.com/OpenMS/OpenMS/pull/5608
[pyopenms] use np.empty instead of np.zeros by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5607
Fix doxygen warnings by @cbielow in https://github.com/OpenMS/OpenMS/pull/5609
Feature/header cleanup inc by @hroest in https://github.com/OpenMS/OpenMS/pull/5610
prep for quick MS1 peak accession for pyOpenMS / numpy by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5606
[FEATURE] speed improvement in OpenSwathAssayGenerator and OpenSwathDecoyGenerator by @hroest in https://github.com/OpenMS/OpenMS/pull/5611
[DOC] improved IM set/get documentation by @cbielow in https://github.com/OpenMS/OpenMS/pull/5614
Reduce OpenMS exposure to third-party headers by @hroest in https://github.com/OpenMS/OpenMS/pull/5603
[ADD] Spectrum Plotting and Spectrum Mirror Plotting Functions by @matteopilz in https://github.com/OpenMS/OpenMS/pull/5615
Fix msfragger file origin by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5620
[FIX] use static inline for namespace by @hroest in https://github.com/OpenMS/OpenMS/pull/5627
[FEATURE] New Deisotoping Algorithm by @emilpaulitz in https://github.com/OpenMS/OpenMS/pull/5306
[FIX] MetaboliteSpectralMatcher by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5630
fix ODR by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5632
[pyopenms] Fix pyopenms int size (on windows) by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5634
Fix tool scan in TOPPView by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5640
add pandas df conversion by @axelwalter in https://github.com/OpenMS/OpenMS/pull/5622
Isotopic distribution approximation by @emilpaulitz in https://github.com/OpenMS/OpenMS/pull/5633
Perf mini by @cbielow in https://github.com/OpenMS/OpenMS/pull/5644
Feature/separate interfaces by @hroest in https://github.com/OpenMS/OpenMS/pull/5626
[PYOPENMS] wrap check_spectrum_type parameter for pphires by @hroest in https://github.com/OpenMS/OpenMS/pull/5647
Swath by @vmusch in https://github.com/OpenMS/OpenMS/pull/5635
the amount of SN warnings in FFMid are just too much for jupyter note… by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5648
only detect features on MS1 (don't mix levels) by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5651
[fix] Elution peak detection: rare segfault if no features were detected (e.g., in blanks) by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5652
Emf test and ffmid move by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5654
Update PercolatorInfile.cpp by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5624
Feature/pep evidences df by @axelwalter in https://github.com/OpenMS/OpenMS/pull/5656
[FIX] Decoding ontology in PeptideIdentification df conversion by @axelwalter in https://github.com/OpenMS/OpenMS/pull/5659
[FIX] add parameter to disable output of warnings in GaussFilter by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5661
[gitpod] add python3-pip to use run-clang-tidy by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5664
add backlink to MS run in FFmetaboIdent by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5662
ffid annotate spectra file path already in algorithm by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5663
fix TOPPView checkbox state export by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5667
apply clang-tidy modernize by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5670
Fix race condition in TOPPView by @cbielow in https://github.com/OpenMS/OpenMS/pull/5674
[FEATURE] peptide export from feature map for pyOpenMS by @axelwalter in https://github.com/OpenMS/OpenMS/pull/5672
fix return to reference by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5679
clang-tidy performance-inefficient-vector/string-operation by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5676
workaround for rare segfault in elution peak detection by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5677
[SUBMODULE] add pyopenms-extra as submodule by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5665
move templates to cpp file to reduce Seqan exposure by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5516
add FileFilter option to overwrite precursor charge by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5684
[FIX] add move constructor and assignment operator by @hroest in https://github.com/OpenMS/OpenMS/pull/5686
clang-tidy add const to methods and replace size() == 0 with empty by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5673
GUI Layer refactoring -- preparations by @cbielow in https://github.com/OpenMS/OpenMS/pull/5682
Hide IsoSpec using pimpl and add some clang-tidy performance fixes on top by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5681
[fix] added 3' phosphate gain for unspecific cleavage of nucleotides.… by @poshul in https://github.com/OpenMS/OpenMS/pull/5694
Layer refactor #2 by @cbielow in https://github.com/OpenMS/OpenMS/pull/5696
Correct a-B fragment masses for DNA by @poshul in https://github.com/OpenMS/OpenMS/pull/5587
fix imputation bug on single peak mass traces by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5702
[ADD] GitHub Action Clang Format by @oliveralka in https://github.com/OpenMS/OpenMS/pull/5577
[FEATURE] add python compatible get precursor spectrum by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5704
adapt clang format by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5706
use on disc experiment by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5709
[FIX] clang format actions by @oliveralka in https://github.com/OpenMS/OpenMS/pull/5712
MapAlignerPoseClustering: print error message and fall back to identity if no data provided by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5711
[REFACTOR] New RangeManager by @cbielow in https://github.com/OpenMS/OpenMS/pull/5703
Layer refactor: StatisticsDialog by @cbielow in https://github.com/OpenMS/OpenMS/pull/5713
clang-format version 13 by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5715
Update rebase.yml by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5716
Only run clang-format if sth was changed by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5718
fix compile warnings by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5719
CVInspector: the mapping_file argument is mandatory by @bernt-matthias in https://github.com/OpenMS/OpenMS/pull/4425
add rvalue reference by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5685
Extend LayerStatistics by @cbielow in https://github.com/OpenMS/OpenMS/pull/5721
test of cppcheck action by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5727
[REFACTOR] function to copy spectrum meta data / settings by @hroest in https://github.com/OpenMS/OpenMS/pull/3913
[Feature] export MSExperiment to data frames for MassQL by @axelwalter in https://github.com/OpenMS/OpenMS/pull/5722
Fix/activation modes by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/4918
Layer refactor by @cbielow in https://github.com/OpenMS/OpenMS/pull/5729
Calculating a Corrected Database Suitability by @Waschi97 in https://github.com/OpenMS/OpenMS/pull/4905
Update GNPSExport.cpp by @eeko-kon in https://github.com/OpenMS/OpenMS/pull/5594
implementation of output prefix parameters by @bernt-matthias in https://github.com/OpenMS/OpenMS/pull/4527
[FIX] Resolve compatibility issues between IDRipper and IDMerger by @lkuchenb in https://github.com/OpenMS/OpenMS/pull/4957
TOPPView Preferences Dialog refactor by @cbielow in https://github.com/OpenMS/OpenMS/pull/5732
Layer refactor by @cbielow in https://github.com/OpenMS/OpenMS/pull/5733
Dhanmoni gsoc21 toppview by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5720
[FIX] Add MassTrace ctor in pyopenms by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5737
Allow overlapping elution profiles in elution peak detection by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5734
[FEATURE] Make pyopenms cmake better. And log output better. by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5730
add dll export by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5738
[FIX] Major error in pyopenms addon MSSpectrum by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5739
IdentificationData updates, integration with tools, and SQLite-based file format by @hendrikweisser in https://github.com/OpenMS/OpenMS/pull/5352
move GNPSExport to lib by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5638
use std::optional by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5723
reduce boost math usage by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5742
Bugfix MSFraggerAdapter by @tillenglert in https://github.com/OpenMS/OpenMS/pull/5749
Reduce warnings on unused functions by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5750
[FIX] pyopenms mac fix dependency order by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5751
[ADD] MzTabM support for AccurateMassSearch (based on IdentificationData) by @oliveralka in https://github.com/OpenMS/OpenMS/pull/5744
[PERFORMANCE] add index for peakannotations by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5753
Update install-linux.doxygen by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5759
typo fixes by @cbielow in https://github.com/OpenMS/OpenMS/pull/5763
forward declare all svm types by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5762
compile fixes by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5764
Revert "compile fixes" by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5766
move Wm5 dep to cpp by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5754
Require OPENMS_TEST_VERBOSE_SUCCESS env variable set if output of successful test executions should be printed by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5765
remove pxd for AhoCorasickAmbigous as it pulls in Seqan headers and is disfunctional by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5769
Disable successful test lines by default by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5767
replace boost with std variant by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5768
[Fix] MS3 TMT IdMapping by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5773
more reduction of test output by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5771
Rewrite of PeptideIndexer by @cbielow in https://github.com/OpenMS/OpenMS/pull/5776
Update GNPSExport.cpp by @eeko-kon in https://github.com/OpenMS/OpenMS/pull/5777
Remove seqan library from OpenMS by @cbielow in https://github.com/OpenMS/OpenMS/pull/5779
[FEATURE] add pyopenms option to not bundle dependencies. removes need for patch in conda by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5780
a few fixes by @cbielow in https://github.com/OpenMS/OpenMS/pull/5782
TV make sure that accessions are still exported by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5786
Rewrite MI and XCorr matrices calculation/storing of OpenSwathWorkflow by @khuenm in https://github.com/OpenMS/OpenMS/pull/5731
small cleanup by @cbielow in https://github.com/OpenMS/OpenMS/pull/5792
[FEATURE] Complete target-based find modules and CMake-based pyopenms builds by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5757
remove WM5 from headers by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5797
move WM5 to private libs by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5801
Fix/1983 by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5796
remove layout from splitter by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5806
don't show exception if unknown protein accession encountered by @timosachsenberg in https://github.com/OpenMS/OpenMS/pull/5807
[CMake] Move non-optional simulation models to non-examples share and improve installation granularity by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5808
put more cmake find stuff to the beginning by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5810
[FEATURE] Efficiently do "defaultdict" behaviour in Map by @jpfeuffer in https://github.com/OpenMS/OpenMS/pull/5816
Optimize PeptideIndexer by @cbielow in https://github.com/OpenMS/OpenMS/pull/5809
Mutual info test by @khuenm in https://github.com/OpenMS/OpenMS/pull/5823
A Painter1D class for Peaks by @cbielow in https://github.com/OpenMS/OpenMS/pull/5822
Update PULL_REQUEST_TEMPLATE.md by @cbielow in https://github.com/OpenMS/OpenMS/pull/5824
Full Changelog: https://github.com/OpenMS/OpenMS/compare/Release2.7.0...Release2.8.0
Dear OpenMS-Users,
we are proud to announce the release of OpenMS 2.7.0. Grab it here
In the following you find all important changes to the previous version:
General:
Adapters/Third-party support:
What's new:
New Tools:
Removed Tools:
Further fixes:
File formats:
Dependencies:
Library:
GUI tools:
recent files
submenuBest regards, The OpenMS-Developers
Dear OpenMS-Users,
we are proud to announce the release of OpenMS 2.6.0. Grab it here: https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/2.6.0
Our bioconda packages are available here https://anaconda.org/search?q=OpenMS
KNIME plugins are available soon via the KNIME update mechanism.
And our pyOpenMS 2.6.0 packages will be available soon here https://pypi.org/project/pyopenms/
In the following you find all important changes to the previous version:
We now create nightly pyopenms wheels (https://pypi.org/project/pyopenms-nightly/) and conda packages (https://anaconda.org/OpenMS/)
Adapters/Third-party support:
What's new:
Further fixes:
Various:
Best regards, The OpenMS-Developers
Dear OpenMS-Users,
we are proud to announce the release of OpenMS 2.5.0. Grab it here
In the following you find all important changes to the previous version:
OpenMS 2.5 ships exciting new tools and improvements.
General:
New Tools:
Deprecated and removed Tools:
Changed Tools:
Status changed:
Best regards, The OpenMS-Developers
Dear OpenMS-Users,
we are proud to announce the release of OpenMS 2.4.0. Grab it here
In the following you find all important changes to the previous version:
OpenMS 2.4 introduces changes from 322 pull requests including new features and bug fixes.
Notable changes since version 2.3 are:
Dependencies:
Documentation:
Library:
New tools:
Deprecated and removed tools:
Changed Tools:
TOPPView:
Major changes in functionality:
File formats:
Scripts:
Databases:
Third-party software:
Changed tool parameters:
Tool name Added/removed Parameter name Type Default value Restrictions Supported formats AccurateMassSearch + out output-file .mzTab AccurateMassSearch - out output-file .tsv CometAdapter + allowed_missed_cleavages int 0 0:5 CometAdapter + enzyme string Trypsin glutamyl endopeptidase,Arg-C,Asp-N,Chymotrypsin,CNBr,Lys-C,Lys-N,PepsinA,Trypsin/P,unspecific cleavage,Trypsin CometAdapter + fragment_bin_offset double 0 0:1 CometAdapter + fragment_bin_tolerance double 0.02 0.01: CometAdapter + isotope_error string off off,0/1,0/1/2,-1/0/1/2/3,-8/-4/0/4/8 CometAdapter + mass_offsets double CometAdapter + max_fragment_charge int 3 1:5 CometAdapter + max_precursor_charge int 5 1:9 CometAdapter + minimum_intensity double 0 0: CometAdapter + override_charge string keep known search unknown keep any known,ignore known,ignore outside range,keep known search unknown CometAdapter + remove_precursor_peak string no no,yes,charge_reduced,phosphate_loss CometAdapter + remove_precursor_tolerance double 1.5 CometAdapter + require_variable_mod string false true,false CometAdapter + spectrum_batch_size int 20000 0: CometAdapter - allowed_missed_cleavages int 1 CometAdapter - enzyme string Trypsin unspecific cleavage,Lys-N,Lys-C,Chymotrypsin,CNBr,glutamyl endopeptidase,PepsinA,Arg-C,Trypsin/P,Trypsin,Asp-N CometAdapter - fragment_bin_offset double 0.25 CometAdapter - fragment_bin_tolerance double 1.0005 CometAdapter - isotope_error string off off,-1/0/1/2/3,-8/-4/0/4/8 CometAdapter - mass_offsets double 0 CometAdapter - max_fragment_charge int 3 CometAdapter - max_precursor_charge string 0+ CometAdapter - minimum_intensity int 0 CometAdapter - override_charge string keep any known keep any known,ignore known,ignore outside range,keep known search unknown CometAdapter - remove_precursor_peak string no no,yes,all CometAdapter - remove_precursor_tolerance int 1 CometAdapter - spectrum_batch_size int 1000 DecoyDatabase + Decoy:keepPeptideCTerm string true true,false DecoyDatabase + Decoy:keepPeptideNTerm string true true,false DecoyDatabase + Decoy:non_shuffle_pattern string DecoyDatabase + enzyme string Trypsin Trypsin,Arg-C,Asp-N/B,Asp-N,Asp-N_ambic,Chymotrypsin/P,Chymotrypsin,CNBr,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,2-iodobenzoate,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,no cleavage,unspecific cleavage,Arg-C/P DecoyDatabase + seed string 1 DecoyDatabase + shuffle_max_attempts int 30 DecoyDatabase + shuffle_sequence_identity_threshold double 0.5 Digestor + FASTA:ID string parent parent,number,both Digestor + FASTA:description string remove remove,keep Digestor + enzyme string Trypsin Asp-N,Trypsin,Arg-C/P,Chymotrypsin/P,CNBr,Arg-C,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,2-iodobenzoate,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Asp-N/B,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,no cleavage,unspecific cleavage,Asp-N_ambic,Chymotrypsin Digestor - enzyme string Trypsin glutamyl endopeptidase,2-iodobenzoate,no cleavage,unspecific cleavage,Arg-C,Lys-C,Trypsin,Asp-N/B,Asp-N,Asp-N_ambic,V8-DE,CNBr,leukocyte elastase,proline endopeptidase,Lys-N,Lys-C/P,Arg-C/P,Chymotrypsin,Formic_acid,Chymotrypsin/P,V8-E,Alpha-lytic protease,PepsinA,TrypChymo,Trypsin/P DigestorMotif + enzyme string Trypsin Trypsin,Arg-C/P,glutamyl endopeptidase,2-iodobenzoate,staphylococcal protease/D,Asp-N,Arg-C,CNBr,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,iodosobenzoate,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,no cleavage,Asp-N_ambic,unspecific cleavage,Chymotrypsin,Asp-N/B,Chymotrypsin/P DigestorMotif - enzyme string Trypsin Asp-N_ambic,Trypsin,Asp-N/B,Chymotrypsin/P,Chymotrypsin,Trypsin/P,V8-DE,V8-E,PepsinA,TrypChymo,glutamyl endopeptidase,Lys-C/P,Formic_acid,Alpha-lytic protease,leukocyte elastase,proline endopeptidase,Lys-C,Lys-N,Arg-C,2-iodobenzoate,no cleavage,unspecific cleavage,Arg-C/P,Asp-N,CNBr FalseDiscoveryRate + algorithm:add_decoy_proteins string false true,false FeatureFinderIdentification + debug int 0 0: FeatureFinderIdentification - debug int 0 FeatureFinderMetabo + algorithm:ffm:remove_single_traces string false false,true FeatureFinderMultiplex + algorithm:averagine_similarity_scaling double 0.95 0:1 FeatureFinderMultiplex + algorithm:rt_band double 0 0: FeatureFinderMultiplex + out output-file .featureXML FeatureFinderMultiplex + out_multiplets output-file .consensusXML FeatureFinderMultiplex - algorithm:averagine_similarity_scaling double 0.75 0:1 FeatureFinderMultiplex - out output-file .consensusXML FeatureFinderMultiplex - out_features output-file .featureXML FeatureFinderMultiplex - out_mzq output-file .mzq FeatureLinkerUnlabeled + algorithm:ignore_adduct string true true,false FeatureLinkerUnlabeledKD + algorithm:ignore_adduct string true true,false FeatureLinkerUnlabeledQT + algorithm:ignore_adduct string true true,false FileConverter + convert_to_chromatograms string false true,false FileFilter + id:sequence_comparison_method string substring substring,exact FileFilter + peak_options:indexed_file string true true,false FileFilter + peak_options:numpress:float_da string none none,linear,pic,slof FileFilter + peak_options:numpress:lossy_mass_accuracy double -1 FileFilter + spectra:blackorwhitelist:blacklist string true false,true FileFilter + spectra:blackorwhitelist:file input-file .mzML FileFilter + spectra:blackorwhitelist:mz double 0.01 FileFilter + spectra:blackorwhitelist:rt double 0.01 FileFilter + spectra:blackorwhitelist:similarity_threshold double -1 -1:1 FileFilter + spectra:blackorwhitelist:use_ppm_tolerance string false FileFilter - peak_options:indexed_file string false true,false FileFilter - peak_options:numpress:intensity_error double 0.0001 FileFilter - peak_options:numpress:masstime_error double 0.0001 IDConflictResolver + resolve_between_features string off off,highest_intensity IDFileConverter + in input-file .pepXML,.protXML,.mascotXML,.omssaXML,.xml,.psms,.tsv,.idXML,.mzid,.xquest.xml IDFileConverter + out output-file .idXML,.mzid,.pepXML,.FASTA,.xquest.xml IDFileConverter + out_type string idXML,mzid,pepXML,FASTA,xquest.xml IDFileConverter - in input-file .pepXML,.protXML,.mascotXML,.omssaXML,.xml,.psms,.tsv,.idXML,.mzid IDFileConverter - out output-file .idXML,.mzid,.pepXML,.FASTA IDFileConverter - out_type string idXML,mzid,pepXML,FASTA IDFilter + in_silico_digestion:enzyme string Trypsin Asp-N/B,Asp-N,Asp-N_ambic,Chymotrypsin/P,Chymotrypsin,CNBr,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,2-iodobenzoate,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,Trypsin,Arg-C,Arg-C/P,no cleavage,unspecific cleavage IDFilter + in_silico_digestion:fasta input-file *.fasta IDFilter + in_silico_digestion:methionine_cleavage string false true,false IDFilter + in_silico_digestion:missed_cleavages int -1 -1: IDFilter + in_silico_digestion:specificity string full full,semi,none IDFilter + missed_cleavages:enzyme string Trypsin Asp-N/B,Asp-N,Asp-N_ambic,Chymotrypsin/P,Chymotrypsin,CNBr,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,2-iodobenzoate,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,Trypsin,Arg-C,Arg-C/P,no cleavage,unspecific cleavage IDFilter + missed_cleavages:number_of_missed_cleavages string : IDFilter - digest:enzyme string Trypsin Lys-C,V8-E,Trypsin/P,no cleavage,V8-DE,CNBr,Lys-C/P,Formic_acid,unspecific cleavage,Alpha-lytic protease,2-iodobenzoate,Asp-N/B,Arg-C/P,proline endopeptidase,TrypChymo,Arg-C,leukocyte elastase,Chymotrypsin/P,Asp-N,Chymotrypsin,Trypsin,PepsinA,Asp-N_ambic,glutamyl endopeptidase,Lys-N IDFilter - digest:fasta input-file *.fasta IDFilter - digest:methionine_cleavage string false true,false IDFilter - digest:missed_cleavages int -1 -1: IDFilter - digest:specificity string full full,semi,none IsobaricAnalyzer - id_pool string MRMMapper + algorithm:error_on_unmapped string false true,false MRMMapper + algorithm:map_multiple_assays string false true,false MRMMapper + algorithm:precursor_tolerance double 0.1 MRMMapper + algorithm:product_tolerance double 0.1 MRMMapper - allow_multiple_mappings string false true,false MRMMapper - no-strict string false true,false MRMMapper - precursor_tolerance double 0.1 MRMMapper - product_tolerance double 0.1 MRMTransitionGroupPicker + algorithm:PeakIntegrator:baseline_type string base_to_base base_to_base,vertical_division,vertical_division_min,vertical_division_max MRMTransitionGroupPicker + algorithm:PeakIntegrator:fit_EMG string false false,true MRMTransitionGroupPicker + algorithm:PeakIntegrator:integration_type string intensity_sum intensity_sum,simpson,trapezoid MRMTransitionGroupPicker + algorithm:background_subtraction string none none,original,exact MRMTransitionGroupPicker + algorithm:boundary_selection_method string largest largest,widest MRMTransitionGroupPicker + algorithm:compute_peak_shape_metrics string false true,false MRMTransitionGroupPicker + algorithm:compute_total_mi string false true,false MRMTransitionGroupPicker + algorithm:peak_integration string original original,smoothed MRMTransitionGroupPicker + algorithm:use_consensus string true true,false MRMTransitionGroupPicker - algorithm:background_subtraction string none none,smoothed,original MSGFPlusAdapter + add_features string true true,false MSGFPlusAdapter + protocol string automatic automatic,phospho,iTRAQ,iTRAQ_phospho,TMT,none MSGFPlusAdapter - add_features string false true,false MSGFPlusAdapter - protocol string none none,phospho,iTRAQ,iTRAQ_phospho,TMT MSSimulator + algorithm:MSSim:Digestion:enzyme string Trypsin Trypsin,Asp-N/B,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,2-iodobenzoate,CNBr,Formic_acid,Lys-C,unspecific cleavage,Chymotrypsin,Asp-N_ambic,Arg-C/P,Chymotrypsin/P,Asp-N,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,no cleavage,Arg-C MSSimulator - algorithm:MSSim:Digestion:enzyme string Trypsin PepsinA,2-iodobenzoate,no cleavage,Arg-C,Lys-C,Trypsin,Asp-N/B,Asp-N,Asp-N_ambic,CNBr,Alpha-lytic protease,glutamyl endopeptidase,Lys-N,Lys-C/P,Chymotrypsin,Formic_acid,Chymotrypsin/P,Arg-C/P,leukocyte elastase,proline endopeptidase,TrypChymo,Trypsin/P,V8-DE,V8-E,unspecific cleavage MapAlignerIdentification + model:linear:x_datum_max double 1e+15 MapAlignerIdentification + model:linear:x_datum_min double 1e-15 MapAlignerIdentification + model:linear:x_weight string 1/x,1/x2,ln(x), MapAlignerIdentification + model:linear:y_datum_max double 1e+15 MapAlignerIdentification + model:linear:y_datum_min double 1e-15 MapAlignerIdentification + model:linear:y_weight string 1/y,1/y2,ln(y), MapAlignerPoseClustering + algorithm:pairfinder:ignore_adduct string true true,false MapAlignerPoseClustering + in input-file .featureXML,.mzML MapAlignerPoseClustering + out output-file .featureXML,.mzML MapAlignerPoseClustering + reference:file input-file .featureXML,.mzML MapAlignerPoseClustering - in input-file .mzML,.featureXML MapAlignerPoseClustering - out output-file .mzML,.featureXML MapAlignerPoseClustering - reference:file input-file .mzML,.featureXML MapAlignerSpectrum + model:linear:x_datum_max double 1e+15 MapAlignerSpectrum + model:linear:x_datum_min double 1e-15 MapAlignerSpectrum + model:linear:x_weight string 1/x,1/x2,ln(x), MapAlignerSpectrum + model:linear:y_datum_max double 1e+15 MapAlignerSpectrum + model:linear:y_datum_min double 1e-15 MapAlignerSpectrum + model:linear:y_weight string 1/y,1/y2,ln(y), MapRTTransformer + model:linear:x_datum_max double 1e+15 MapRTTransformer + model:linear:x_datum_min double 1e-15 MapRTTransformer + model:linear:x_weight string 1/x,1/x2,ln(x), MapRTTransformer + model:linear:y_datum_max double 1e+15 MapRTTransformer + model:linear:y_datum_min double 1e-15 MapRTTransformer + model:linear:y_weight string 1/y,1/y2,ln(y), MetaboliteAdductDecharger + algorithm:MetaboliteFeatureDeconvolution:max_minority_bound int 3 0: MetaboliteAdductDecharger + algorithm:MetaboliteFeatureDeconvolution:max_neutrals int 1 MetaboliteAdductDecharger + algorithm:MetaboliteFeatureDeconvolution:use_minority_bound string true MetaboliteAdductDecharger - algorithm:MetaboliteFeatureDeconvolution:max_minority_bound int 2 0: MetaboliteAdductDecharger - algorithm:MetaboliteFeatureDeconvolution:max_neutrals int 0 MetaboliteSpectralMatcher + out output-file *.mzTab MetaboliteSpectralMatcher - out output-file *.tsv MzTabExporter + out output-file *.mzTab MzTabExporter - out output-file *.tsv OMSSAAdapter + enzyme string Trypsin glutamyl endopeptidase,no cleavage,unspecific cleavage,Asp-N_ambic,Chymotrypsin,CNBr,Formic_acid,Lys-C,Arg-C,Asp-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,Trypsin OMSSAAdapter - enzyme string Trypsin Trypsin,Arg-C,PepsinA,TrypChymo,Trypsin/P,glutamyl endopeptidase,no cleavage,Asp-N,Lys-C,Lys-C/P,Chymotrypsin,CNBr,Formic_acid,unspecific cleavage,Asp-N_ambic OpenPepXL + algorithm:deisotope string auto true,false,auto OpenPepXL + ions:a_ions string false true,false OpenPepXL + ions:b_ions string true true,false OpenPepXL + ions:c_ions string false true,false OpenPepXL + ions:neutral_losses string true true,false OpenPepXL + ions:x_ions string false true,false OpenPepXL + ions:y_ions string true true,false OpenPepXL + ions:z_ions string false true,false OpenPepXL + out_xquest_specxml output-file .xml,.spec.xml OpenPepXL + out_xquestxml output-file .xml,.xquest.xml OpenPepXL + peptide:enzyme string Trypsin Asp-N,Asp-N/B,Asp-N_ambic,Chymotrypsin,Chymotrypsin/P,CNBr,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,2-iodobenzoate,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,no cleavage,Arg-C/P,Trypsin,Arg-C,unspecific cleavage OpenPepXL + precursor:corrections int OpenPepXL - out_xquest_specxml output-file *.xml OpenPepXL - out_xquestxml output-file .xml OpenPepXL - peptide:enzyme string Trypsin unspecific cleavage,no cleavage,TrypChymo,Lys-C,Lys-N,2-iodobenzoate,V8-E,PepsinA,proline endopeptidase,Trypsin/P,glutamyl endopeptidase,Alpha-lytic protease,V8-DE,Formic_acid,leukocyte elastase,Lys-C/P,Chymotrypsin/P,CNBr,Asp-N,Asp-N/B,Asp-N_ambic,Chymotrypsin,Arg-C/P,Trypsin,Arg-C OpenPepXLLF + algorithm:deisotope string auto true,false,auto OpenPepXLLF + algorithm:number_of_scored_candidates int 10000 OpenPepXLLF + algorithm:pre_scoring string false true,false OpenPepXLLF + ions:a_ions string false true,false OpenPepXLLF + ions:b_ions string true true,false OpenPepXLLF + ions:c_ions string false true,false OpenPepXLLF + ions:neutral_losses string true true,false OpenPepXLLF + ions:x_ions string false true,false OpenPepXLLF + ions:y_ions string true true,false OpenPepXLLF + ions:z_ions string false true,false OpenPepXLLF + out_xquest_specxml output-file .xml,.spec.xml OpenPepXLLF + out_xquestxml output-file .xml,.xquest.xml OpenPepXLLF + peptide:enzyme string Trypsin Chymotrypsin/P,Asp-N_ambic,Chymotrypsin,CNBr,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,2-iodobenzoate,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,no cleavage,Arg-C/P,Arg-C,unspecific cleavage,Trypsin,Asp-N/B,Asp-N OpenPepXLLF + precursor:corrections int OpenPepXLLF - out_xquest_specxml output-file .xml OpenPepXLLF - out_xquestxml output-file .xml OpenPepXLLF - peptide:enzyme string Trypsin Arg-C/P,Asp-N,V8-DE,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,Lys-C,Lys-N,Asp-N/B,Asp-N_ambic,Chymotrypsin/P,CNBr,Formic_acid,Chymotrypsin,Arg-C,Trypsin,2-iodobenzoate,no cleavage,unspecific cleavage,leukocyte elastase,Alpha-lytic protease,glutamyl endopeptidase,V8-E,proline endopeptidase OpenSwathAnalyzer + algorithm:DIAScoring:dia_extraction_unit string Th Th,ppm OpenSwathAnalyzer + algorithm:Scores:use_mi_score string false true,false OpenSwathAnalyzer + algorithm:Scores:use_ms1_mi string false true,false OpenSwathAnalyzer + algorithm:Scores:use_total_mi_score string false true,false OpenSwathAnalyzer + algorithm:TransitionGroupPicker:PeakIntegrator:baseline_type string base_to_base base_to_base,vertical_division,vertical_division_min,vertical_division_max OpenSwathAnalyzer + algorithm:TransitionGroupPicker:PeakIntegrator:fit_EMG string false false,true OpenSwathAnalyzer + algorithm:TransitionGroupPicker:PeakIntegrator:integration_type string intensity_sum intensity_sum,simpson,trapezoid OpenSwathAnalyzer + algorithm:TransitionGroupPicker:background_subtraction string none none,original,exact OpenSwathAnalyzer + algorithm:TransitionGroupPicker:boundary_selection_method string largest largest,widest OpenSwathAnalyzer + algorithm:TransitionGroupPicker:compute_peak_shape_metrics string false true,false OpenSwathAnalyzer + algorithm:TransitionGroupPicker:compute_total_mi string false true,false OpenSwathAnalyzer + algorithm:TransitionGroupPicker:peak_integration string original original,smoothed OpenSwathAnalyzer + algorithm:TransitionGroupPicker:use_consensus string true true,false OpenSwathAnalyzer + algorithm:scoring_model string default default,single_transition OpenSwathAnalyzer - algorithm:TransitionGroupPicker:background_subtraction string none none,smoothed,original OpenSwathAssayGenerator + disable_identification_ms2_precursors string false true,false OpenSwathAssayGenerator + disable_identification_specific_losses string false true,false OpenSwathAssayGenerator + enable_ipf string false true,false OpenSwathAssayGenerator + enable_swath_specifity string false true,false OpenSwathAssayGenerator + in input-file .tsv,.mrm,.pqp,.TraML OpenSwathAssayGenerator + in_type string tsv,mrm,pqp,TraML OpenSwathAssayGenerator + max_num_alternative_localizations int 10000 OpenSwathAssayGenerator + out output-file .tsv,.pqp,.TraML OpenSwathAssayGenerator + out_type string tsv,pqp,TraML OpenSwathAssayGenerator + unimod_file input-file .xml OpenSwathAssayGenerator - enable_identification_ms2_precursors string false true,false OpenSwathAssayGenerator - enable_identification_specific_losses string false true,false OpenSwathAssayGenerator - enable_ms1_uis_scoring string false true,false OpenSwathAssayGenerator - enable_ms2_uis_scoring string false true,false OpenSwathAssayGenerator - enable_reannotation string false true,false OpenSwathAssayGenerator - in input-file .traML OpenSwathAssayGenerator - max_num_alternative_localizations int 20 OpenSwathAssayGenerator - out output-file .traML OpenSwathChromatogramExtractor + ion_mobility_window double -1 OpenSwathDecoyGenerator + aim_decoy_fraction double 1 OpenSwathDecoyGenerator + in input-file .tsv,.mrm,.pqp,.TraML OpenSwathDecoyGenerator + in_type string tsv,mrm,pqp,TraML OpenSwathDecoyGenerator + method string shuffle shuffle,pseudo-reverse,reverse,shift OpenSwathDecoyGenerator + min_decoy_fraction double 0.8 OpenSwathDecoyGenerator + out output-file .tsv,.pqp,.TraML OpenSwathDecoyGenerator + out_type string tsv,pqp,TraML OpenSwathDecoyGenerator + product_mz_threshold double 0.025 OpenSwathDecoyGenerator + separate string false true,false OpenSwathDecoyGenerator + shift_precursor_mz_shift double 0 OpenSwathDecoyGenerator + shift_product_mz_shift double 20 OpenSwathDecoyGenerator + shuffle_max_attempts int 30 OpenSwathDecoyGenerator + shuffle_sequence_identity_threshold double 0.5 OpenSwathDecoyGenerator + switchKR string true true,false OpenSwathDecoyGenerator - append string false true,false OpenSwathDecoyGenerator - exclude_similar string false true,false OpenSwathDecoyGenerator - identity_threshold double 0.7 OpenSwathDecoyGenerator - in input-file *.traML OpenSwathDecoyGenerator - max_attempts int 10 OpenSwathDecoyGenerator - method string shuffle OpenSwathDecoyGenerator - mz_shift double 20 OpenSwathDecoyGenerator - mz_threshold double 0.05 OpenSwathDecoyGenerator - out output-file .traML OpenSwathDecoyGenerator - precursor_mass_shift double 0 OpenSwathDecoyGenerator - remove_CNterm_mods string false true,false OpenSwathDecoyGenerator - remove_unannotated string false true,false OpenSwathDecoyGenerator - similarity_threshold double -1 OpenSwathMzMLFileCacher + full_meta string true true,false OpenSwathMzMLFileCacher + lossy_compression string true true,false OpenSwathMzMLFileCacher + lossy_mass_accuracy double -1 OpenSwathMzMLFileCacher + lowmem_batchsize int 500 0: OpenSwathMzMLFileCacher + process_lowmemory string false true,false OpenSwathRTNormalizer + algorithm:DIAScoring:dia_extraction_unit string Th Th,ppm OpenSwathRTNormalizer + algorithm:Scores:use_mi_score string false true,false OpenSwathRTNormalizer + algorithm:Scores:use_ms1_mi string false true,false OpenSwathRTNormalizer + algorithm:Scores:use_total_mi_score string false true,false OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:PeakIntegrator:baseline_type string base_to_base base_to_base,vertical_division,vertical_division_min,vertical_division_max OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:PeakIntegrator:fit_EMG string false false,true OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:PeakIntegrator:integration_type string intensity_sum intensity_sum,simpson,trapezoid OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:background_subtraction string none none,original,exact OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:boundary_selection_method string largest largest,widest OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:compute_peak_shape_metrics string false true,false OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:compute_total_mi string false true,false OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:peak_integration string original original,smoothed OpenSwathRTNormalizer + algorithm:TransitionGroupPicker:use_consensus string true true,false OpenSwathRTNormalizer + algorithm:scoring_model string default default,single_transition OpenSwathRTNormalizer - algorithm:TransitionGroupPicker:background_subtraction string none none,smoothed,original OpenSwathWorkflow + Debugging:irt_mzml string OpenSwathWorkflow + Debugging:irt_trafo string OpenSwathWorkflow + Scoring:DIAScoring:dia_extraction_unit string Th Th,ppm OpenSwathWorkflow + Scoring:Scores:use_mi_score string false true,false OpenSwathWorkflow + Scoring:Scores:use_ms1_mi string false true,false OpenSwathWorkflow + Scoring:Scores:use_total_mi_score string false true,false OpenSwathWorkflow + Scoring:TransitionGroupPicker:PeakIntegrator:baseline_type string base_to_base base_to_base,vertical_division,vertical_division_min,vertical_division_max OpenSwathWorkflow + Scoring:TransitionGroupPicker:PeakIntegrator:fit_EMG string false false,true OpenSwathWorkflow + Scoring:TransitionGroupPicker:PeakIntegrator:integration_type string intensity_sum intensity_sum,simpson,trapezoid OpenSwathWorkflow + Scoring:TransitionGroupPicker:background_subtraction string none none,original,exact OpenSwathWorkflow + Scoring:TransitionGroupPicker:boundary_selection_method string largest largest,widest OpenSwathWorkflow + Scoring:TransitionGroupPicker:compute_peak_shape_metrics string false true,false OpenSwathWorkflow + Scoring:TransitionGroupPicker:compute_total_mi string false true,false OpenSwathWorkflow + Scoring:TransitionGroupPicker:peak_integration string original original,smoothed OpenSwathWorkflow + Scoring:TransitionGroupPicker:use_consensus string true true,false OpenSwathWorkflow + Scoring:scoring_model string default default,single_transition OpenSwathWorkflow + Scoring:uis_threshold_sn int 0 OpenSwathWorkflow + in input-file .mzML,.mzXML,.sqMass OpenSwathWorkflow + ion_mobility_window double -1 OpenSwathWorkflow - Scoring:TransitionGroupPicker:background_subtraction string none none,smoothed,original OpenSwathWorkflow - Scoring:uis_threshold_sn int -1 OpenSwathWorkflow - in input-file .mzML,.mzXML PeptideIndexer + aaa_max int 3 0:10 PeptideIndexer + decoy_string string PeptideIndexer + enzyme:name string Trypsin Chymotrypsin/P,CNBr,Formic_acid,Arg-C/P,Asp-N/B,Asp-N_ambic,Chymotrypsin,Arg-C,Asp-N,Trypsin,Lys-C,Lys-N,Lys-C/P,PepsinA,elastase-trypsin-chymotrypsin,TrypChymo,V8-DE,Trypsin/P,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,2-iodobenzoate,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,no cleavage,unspecific cleavage PeptideIndexer + mismatches_max int 0 0:10 PeptideIndexer + missing_decoy_action string error error,warn,silent PeptideIndexer - aaa_max int 4 0: PeptideIndexer - decoy_string string DECOY_ PeptideIndexer - enzyme:name string Trypsin Asp-N/B,Arg-C/P,Trypsin,V8-DE,CNBr,Arg-C,TrypChymo,Lys-N,leukocyte elastase,Alpha-lytic protease,Asp-N_ambic,Chymotrypsin/P,Formic_acid,PepsinA,V8-E,proline endopeptidase,Asp-N,Lys-C,Chymotrypsin,Trypsin/P,Lys-C/P,no cleavage,unspecific cleavage,glutamyl endopeptidase,2-iodobenzoate PeptideIndexer - filter_aaa_proteins string false true,false PeptideIndexer - full_tolerant_search string false true,false PeptideIndexer - mismatches_max int 0 0: PeptideIndexer - missing_decoy_action string error error,warn PercolatorAdapter + in_osw input-file .OSW PercolatorAdapter + ipf_max_peakgroup_pep double 0.7 PercolatorAdapter + ipf_max_transition_isotope_overlap double 0.5 PercolatorAdapter + ipf_min_transition_sn double 0 PercolatorAdapter + osw_level string ms2 PercolatorAdapter + out output-file .mzid,.idXML,.osw PercolatorAdapter + out_pin output-file *.tab PercolatorAdapter + out_type string mzid,idXML,osw PercolatorAdapter + score_type string q-value q-value,pep,svm PercolatorAdapter + train-best-positive string false true,false PercolatorAdapter - mzid_out output-file *.mzid PercolatorAdapter - out output-file *.idXML PhosphoScoring + fragment_mass_tolerance double 0.05 0: PhosphoScoring + max_num_perm int 16384 0: PhosphoScoring + max_peptide_length int 40 0: PhosphoScoring + out output-file PhosphoScoring + unambiguous_score int 1000 PhosphoScoring - fragment_mass_tolerance double 0.05 PhosphoScoring - max_num_perm int 16384 1: PhosphoScoring - max_peptide_length int 40 1: PhosphoScoring - out output-file *.idXML RNPxlSearch + RNPxl:can_cross_link string U RNPxlSearch + RNPxl:decoys string false true,false RNPxlSearch + RNPxl:scoring string fast fast,slow RNPxlSearch + peptide:enzyme string Trypsin Arg-C/P,Trypsin,Arg-C,Asp-N/B,Asp-N,CNBr,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,Trypsin/P,V8-DE,V8-E,Alpha-lytic protease,leukocyte elastase,proline endopeptidase,Asp-N_ambic,Chymotrypsin/P,Chymotrypsin,glutamyl endopeptidase,2-iodobenzoate,iodosobenzoate,staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,PepsinA + P,cyanogen-bromide,Clostripain/P,elastase-trypsin-chymotrypsin,no cleavage,unspecific cleavage RNPxlSearch + peptide:max_size int 1000000 RNPxlSearch - RNPxl:restrictions string RNPxlSearch - peptide:enzyme string Trypsin glutamyl endopeptidase,Alpha-lytic protease,Asp-N,Lys-C,V8-DE,Lys-C/P,PepsinA,V8-E,Asp-N/B,CNBr,proline endopeptidase,unspecific cleavage,Lys-N,2-iodobenzoate,leukocyte elastase,Asp-N_ambic,Formic_acid,Arg-C/P,Arg-C,Chymotrypsin,TrypChymo,Trypsin/P,Trypsin,no cleavage,Chymotrypsin/P SimpleSearchEngine + enzyme string Trypsin staphylococcal protease/D,proline-endopeptidase/HKR,Glu-C+P,elastase-trypsin-chymotrypsin,no cleavage,unspecific cleavage,iodosobenzoate,2-iodobenzoate,PepsinA + P,Clostripain/P,Arg-C/P,Trypsin,Arg-C,Asp-N,Asp-N/B,Asp-N_ambic,Chymotrypsin/P,Chymotrypsin,CNBr,Formic_acid,Lys-C,Lys-N,Lys-C/P,PepsinA,TrypChymo,V8-DE,Trypsin/P,V8-E,leukocyte elastase,proline endopeptidase,Alpha-lytic protease,glutamyl endopeptidase,cyanogen-bromide SimpleSearchEngine + peptide:motif string SimpleSearchEngine - enzyme string Trypsin Asp-N/B,V8-E,Chymotrypsin/P,Asp-N_ambic,Lys-C,Alpha-lytic protease,leukocyte elastase,unspecific cleavage,Chymotrypsin,V8-DE,Trypsin,Arg-C,2-iodobenzoate,glutamyl endopeptidase,Lys-N,Lys-C/P,TrypChymo,proline endopeptidase,Asp-N,no cleavage,Formic_acid,CNBr,Arg-C/P,PepsinA,Trypsin/P SiriusAdapter + compound_timeout int 10 SiriusAdapter + elements string CHNOP[5]S[8]Cl[1] SiriusAdapter + feature_only string false true,false SiriusAdapter + filter_by_num_masstraces int 1 1: SiriusAdapter + in_featureinfo input-file *.featurexml SiriusAdapter + ion_tree string false true,false SiriusAdapter + isotope_pattern_iterations int 3 SiriusAdapter + most_intense_ms2 string false true,false SiriusAdapter + no_masstrace_info_isotope_pattern string false true,false SiriusAdapter + out_fingerid output-file *.mzTab SiriusAdapter + out_sirius output-file *.mzTab SiriusAdapter + precursor_mz_tolerance double 0.005 SiriusAdapter + precursor_mz_tolerance_unit string Da Da,ppm SiriusAdapter + precursor_rt_tolerance double 5 SiriusAdapter + top_n_hits int 10 SiriusAdapter + tree_timeout int 0 SiriusAdapter - elements string CHNOP[5]S SiriusAdapter - iontree string false true,false SiriusAdapter - number int 10 SiriusAdapter - out_fingerid output-file .tsv SiriusAdapter - out_sirius output-file .tsv SpecLibSearcher + fragment:mass_tolerance double 10 SpecLibSearcher + modifications:fixed string ... SpecLibSearcher + modifications:variable string ... SpecLibSearcher + modifications:variable_max_per_peptide int 2 SpecLibSearcher + precursor:isotopes int SpecLibSearcher + precursor:mass_tolerance double 10 SpecLibSearcher + precursor:mass_tolerance_unit string ppm ppm,Da SpecLibSearcher + precursor:max_charge int 5 SpecLibSearcher + precursor:min_charge int 2 SpecLibSearcher + report:top_hits int 10 SpecLibSearcher - fixed_modifications string ... SpecLibSearcher - precursor_mass_tolerance double 3 SpecLibSearcher - round_precursor_to_integer int 10 SpecLibSearcher - top_hits int 10 SpecLibSearcher - variable_modifications string ... XFDR + decoy_string string DECOY_ XFDR + in input-file .xml,.idXML,.mzid,.xquest.xml XFDR + in_type string xml,idXML,mzid,xquest.xml XFDR + out_xquest output-file .xquest.xml XFDR - in input-file .xml,.idXML,.mzid XFDR - in_type string xml,idXML,mzid XTandemAdapter + enzyme string Trypsin Trypsin,Arg-C/P,Asp-N_ambic,PepsinA,TrypChymo,Asp-N,Lys-N,Lys-C/P,unspecific cleavage,Lys-C,2-iodobenzoate,Asp-N/B,Arg-C,V8-DE,Chymotrypsin,Chymotrypsin/P,CNBr,Formic_acid,Trypsin/P,V8-E,leukocyte elastase,Alpha-lytic protease,glutamyl endopeptidase XTandemAdapter - enzyme string Trypsin glutamyl endopeptidase,Formic_acid,TrypChymo,Arg-C/P,Lys-C,Alpha-lytic protease,2-iodobenzoate,CNBr,leukocyte elastase,unspecific cleavage,Lys-C/P,Chymotrypsin/P,Chymotrypsin,Asp-N_ambic,Asp-N,V8-E,Lys-N,Asp-N/B,Trypsin,Arg-C,Trypsin/P,PepsinA,V8-DE
Best regards, The OpenMS-Developers
Dear OpenMS-Users,
we are proud to announce the release of OpenMS 2.3.0. Grab it here
In the following you find all important changes to the previous version:
OpenMS 2.3 introduces a considerable number of new features and bug fixes.
Notable changes since version 2.2 are:
TOPPView:
New tools:
Deprecated and removed tools:
Renamed tool:
Major changes in functionality:
Library:
File formats:
Scripts:
Databases:
Third-party software:
Best regards, The OpenMS-Developers
OpenMS 2.2 is a source-only release. It introduces a considerable number of new features and bug fixes. For using new versions of the dependencies we included a new source package below, called OpenMS-2.2.0-bugfixNewContrib.tar.gz.
Notable changes since version 2.1 are:
New tools:
Deprecated and removed tools:
Major changes in functionality:
Library:
File formats:
Scripts:
Databases:
OpenMS 2.1 introduces a considerable number of new features and bug fixes.
Notable changes since version 2.0.1 are:
New tools:
Deprecated and removed tools:
Major changes in functionality:
File formats:
Databases:
Third-party software: