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Matthias Mailänder edited this page Feb 17, 2023 · 3 revisions

202203041443

202202181446

  • Added softer background colors to ratio and peak status texts. OpenChrom#207
  • Added quantification fields to the .csv report builder. OpenChrom#208
  • Added undo/redo support for Denoising ChemClipse#903
  • Added performance improvements to importing MALDI-TOF MS data. ChemClipse#904
  • Added performance improvements when MSD datebases are not available. ChemClipse#904
  • Added a delimiter option to the CSV chromatogram import. ChemClipse#909
  • Fixed a compatibility problem in GC-FID .animl export. OpenChrom#209
  • Fixed chromatogram not refreshing when changing label settings. ChemClipse#905
  • Fixed chromatogram reference dropdown box not updating labels. ChemClipse#906
  • Fixed performance problems when .msl and nist.db identifiers are not configured. ChemClipse#904
  • Fixed a resource leak when using Peak Review/Detection wizards. OpenChrom#211
  • Removed the peak filter setting from the Bruker flex plugin.

202202110424

202201211106

202201121633

  • Peak Detector [Template]
    • Added a button to adjust the start/stop retention time of all listed position markers at once. OpenChrom#181
    • Removed the necessity to press the "Save" 💾 button when changing values. OpenChrom#180
  • Added a proper table representation in the settings to the
  • Added a peak "Named Traces" export for import in the chromatogram overlay. OpenChrom#190
  • Added a user configurable .csv Report. OpenChrom#191
  • Fixed .pdf report
    • for HPLC-DAD chromatograms with negative intensities. OpenChrom#193
    • printing empty tables when there are no peaks. OpenChrom#193
  • Added optional processor settings to the .pdf report header. OpenChrom#194
  • Fixed HPLC-DAD .ocb chromatograms not importing peaks. ChemClipse#858
  • Added a rename 🏷️ description button to the process method editor. ChemClipse#861
  • Added a penalty calculation view to visualize the parameters. ChemClipse#863
  • Fixed batch job not being marked with * when modifying entries. ChemClipse#868

202112230244

  • Added Thermo GC-FID (*.raw) import converter.
  • Fixed .mzML standards compliance problems. ChemClipse#855

202112170300

  • Fixed .mzML standards compliance problems. ChemClipse#852
  • Fixed separation column resetting. ChemClipse#851
  • Fixed .animl chromatograms not getting detected. OpenChrom#177
  • Added default icons to the quick access toolbar. ChemClipse#849
  • Added icons to the toolbar visibility switches. ChemClipse#847
  • Added a date hint for the Shimadzu *.qgd files as access time.

202112100257

  • Fixed .mzML standards compliance problems. ChemClipse#844, ChemClipse#845
  • Fixed File → Import → Chromatogram Import ChemClipse#841
  • Fixed quantitation results showing a concentration of 0 when no measurement was done. ChemClipse#840
  • Fixed Chromtech (*.dat) files showing the wrong month.
  • Added the CAS number to the peak quantitation list ChemClipse#840
  • Added support for .dx FT-IR data. ChemClipse#843
  • Added an option to not sort the extracted traces. ChemClipse#839
  • Added a proprietary vendor file batch convert dialog.

202112031323

  • Fixed retention index being exported twice in the CSV mass spectrum identification list. ChemClipse#836
  • Fixed 🔴 decorations failing for the search case-sensitive button. ChemClipse#832
  • Fixed special chars like [ or ) which can be found in complex IUPAC names, disturbing the peak list search. ChemClipse#831
  • Fixed cryptic string validation messages being presented to the end user. ChemClipse#828
  • Fixed the peak scan list not updating on macOS when integrating. ChemClipse#822
  • Fixed FT-IR transmission spectra showing odd values when no absorption was measured. ChemClipse#821
  • Fixed peak detector UI methods freezing when the ion was not found in the chromatogram. OpenChrom#174
  • Fixed NMR digital filter removal and phase correction. OpenChrom#171
  • Fixed Roche LightCycler showing duplicated color compensated data in some cases.
  • Fixed Thermo Nicolet *.spc, *.spa FT-IR converter failing to detect and open data and import original measurement date.
  • Fixed importing the Thermo Atlas files in edge cases.
  • Added support for MassHunter QTOF data.
  • Added a message when a parameter requires not to be left empty. ChemClipse#835
  • Added a tabular log viewer with color coded lines for ⚠️ warnings and ❗ errors, as well as ℹ️ status lines and ✔️ success messages. ChemClipse#827
  • Added a position marker 🔺 in the chromatogram editor retention time axis. ChemClipse#825 SWTChart#278
  • Added an option to make axis lines optional. SWTChart#274

202111240944

202111111517

  • Fixed retention index map (from .cal) could not be found. ChemClipse#804
  • Added an SRI instruments PeakSimple GC-FID converter.
  • Added an option to filter low intensity scans for Thermo .raw files.

202110290910

  • Fixed peak review crashing when the boundary is too wide. OpenChrom#143
  • Added a new Dynamic Offset option to the peak review UI. OpenChrom#144
  • Added new hotkey keypad + and - to zoom in/out with configurable offset in the settings page to the peak review UI. OpenChrom#160 OpenChrom#161
  • Added read/write support for .animl 🐯 mass spectra. https://github.com/OpenChrom/openchrom/pull/158
  • Added title case to the threshold combobox labels. ChemClipse#793
  • Fixed peak traces part not unloading when closing a chromatogram editor. ChemClipse#794
  • Fixed peak traces not being disabled when GC-FID data is loaded. ChemClipse#794
  • Added support for delete visible/hidden series menu entries when loading HPLC-DAD files. ChemClipse#794
  • Fixed peak traces view not updating when the peak has been modified. ChemClipse#794
  • Fixed Thermo Atlas GC-FID import when runs were stopped manually.
  • Added copy traces (wavelengths) to the scan chart view. ChemClipse#795
  • Added copy traces (wavelengths) to the scan table view. ChemClipse#796
  • Added support for MM (manual, manual) HPLC-DAD peak detection. ChemClipse#797
  • Fixed area % filter failing to load settings and clarified labels. ChemClipse#802
  • Fixed borders when exporting bitmaps on Windows. SWTChart#271
  • Added a chart menu entry to set a specific X/Y range. SWTChart#272

202110220816

  • Added grouping by start and stop retention in the peak template report. OpenChrom#159
  • Fixed PCR plate chart conflicting when opening multiple files. ChemClipse#766
  • Added a button to toggle zoom for the heatmap when looking at HPLC-DAD data. ChemClipse#768
  • Added a missing settings page for the first derivative peak detector when applying it to HPLC-DAD data. ChemClipse#770
  • Added Save As... to the process method editor. ChemClipse#773
  • Fixed ZeroSet not working for HPLC-DAD *.ocb files. ChemClipse#775
  • Added support for charset selection when importing *.msl, *.msp files. ChemClipse#789
  • Fixed chromatogram overlay mirror setting the wrong item in the combobox if the description was the same for all listed chromatograms.ChemClipse#790
  • Fixed method editor not being marked as changed when editing header fields ChemClipse#791
  • Fixed Thermo Atlas FID intensities.
  • Fixed Thermo Atlas file names.
  • Added an option to the Bitmap export for specific sizes. SWTChart#271
  • Added a chart menu entry to set a specific X/Y range. SWTChart#272
  • Fixed antlr/TokenStream error when parsing directories for JCAMP-DX NMR files.

202110110510

  • Added standard assignment by traces to aid setting deuterated standards. OpenChrom#154
  • Added labels to the ion rounding system setting. ChemClipse#760
  • Added the number of files to the batch process editor ChemClipse#763
  • Removed ALL CAPS settings from the 1st derivative peak detection settings dialog. ChemClipse#756
  • Fixed existing files not being listed in the process method Save As... dialog. ChemClipse#773

202110040843

  • Replaced window combo boxes with validated integer. ChemClipse#737
  • Replaced segment width combo boxes with integer fields. ​ChemClipse#753
  • Fixed methods being marked as modified* by default. ChemClipse#747
  • Fixed PCA perspective freezing when it is started on first run. ChemClipse#749
  • Fixed referenced chromatogram mapping to the master in the Chromatogram Overlay. ChemClipse#752
  • Added Save As... to the process method editor. ChemClipse#758
  • Added labels to the Ion Round process setting. ChemClipse#760
  • Added support for MSD chromatograms in .animl 🐯 format. OpenChrom#140
  • Added support for Thermo Atlas GC-FID files.
  • Removed ALL CAPS settings from the 1st derivative peak detection settings dialog. ChemClipse#756

202109161221

  • Added read/write support for .animl 🐯 FID chromatograms. OpenChrom#134
  • Added a tabular UI for the Template Report OpenChrom#137/ChemClipse#735
  • Added column selection to the 📋 Template Report OpenChrom#139
  • Fixed chromatograms not being marked as dirty after changes to it. ChemClipse#730
  • Fixed chart label descriptions not updating when data was mapped. ChemClipse#732/SWTChart#266
  • Fixed total intensity chromatogram for DAD data. ChemClipse#719
  • Fixed Waters file name and index not getting displayed
  • Added automatic zoom 🔎 out when changing back to TIC. ChemClipse#719
  • Added automatic zoom reset after zero setting. ChemClipse#719
  • Added a sort 🔤 button to the batch process. ChemClipse#738/ChemClipse#739
  • Added a Delete All ❌ button to the process method. ChemClipse#740
  • Added a dialog to import multiple reference chromatograms at once. ChemClipse#741
  • Added an option to rename the chromatogram header when switching to a reference ChemClipse#742
  • Added an icon to the chart legend change visibility button. SWTChart#267
  • Added the possibility to select single Waters _func00x files.

202108271134

  • Fixed performance problems with extracted wavelength chromatograms (XWC). ChemClipse#694
  • Fixed an error that delayed application startup. ChemClipse#696
  • Enabled tooltips by default in the PCR chart. ChemClipse#698
  • Moved all views but the charts from the PCR perspective into the background. ChemClipse#698
  • Fixed Command modifier not working on macOS. ChemClipse#709 SWTChart#258
  • Fixed newly opened files being marked as changed. ChemClipse#703
  • Fixed editors spawned from data explorer not getting focus. ChemClipse#703
  • Added a Max (Spectrum) Plot Chromatogram for HPLC-DAD data. ChemClipse#706
  • Fixed HPLC-DAD .ocb files not opening. ChemClipse#708
  • Added an option to save the default status of method and references toolbar elements. ChemClipse#710
  • Improved performance of the chromatogram heatmap. ChemClipse#712
  • Added a perspective for HPLC-DAD where the wavelength is selected from a heatmap. ChemClipse#712
  • Fixed dropdown box in the showing irrelevant chromatogram overlay types. ChemClipse#713/ChemClipse#714
  • Added support for compound information file (*.CID) supplied by NIST databases. ChemClipse#715
  • Added support for reading chemical structure information from *.MOL files as supplied by NIST AMDIS. ChemClipse#716
  • Added a Cancel button into the process method resume wizard. ChemClipse#717
  • Fixed mass spectrum remaining in the comparison scan window after the editor was closed. ChemClipse#723
  • Fixed lines marked as invisible in charts, triggering 👻 tooltips. SWTChart#256

202108040502

  • Added support for .mzMLb files OpenChrom#125
  • Improved performance of the Data Explorer when working with larger .*mz files ChemClipse#689 OpenChrom#127
  • Fixed an application freeze when loading Agilent sequence files.

202107151111

  • Added support for setting peak detection settings in process methods. OpenChrom#124
  • Added support for setting the review export in process methods. OpenChrom#123
  • Added an option to enable/disable to export the optimized range when exporting peak review files. OpenChrom#122
  • Fixed the dot in .txt missing when exporting trace or time ratios. OpenChrom#121
  • Added support for multidimensional data in CDF format OpenChrom#119
  • Added support for setting the ion round method and retention index QC in process methods. ChemClipse#684
  • Added a peak filter to add a classification to peaks and to skip peaks that contain at least one classification already ChemClipse#683
  • Added a filter to remove peak classifiers. ChemClipse#682
  • Added an option to choose from regular expression or simpler string comparison in the peak classifier. ChemClipse#681
  • Added a toolbar button to show/hide grid lines in charts. ChemClipse#680
  • Added a filter to split a chromatogram into a SCAN and SIM reference chromatogram ChemClipse#679
  • Added per channel chromatogram subtraction for MS and DAD data. ChemClipse#677

202107050846

  • Added initial support for reading .nmrML fid data. OpenChrom#118
  • Improved detection speed for .msl .msp .xlsx .jdx .jdl files. ChemClipse#675
  • Added per well coloring to the PCR Well Chart. ChemClipse#673
  • Added a slider to the .ocb compression settings. ChemClipse#671
  • Synchronized the channel across view when selecting one in the PCR editor. ChemClipse#667
  • Added options on how to label PCR data by coordinate, sample name or both. ChemClipse#662
  • Remember the last location when saving PCR plates. ChemClipse#665
  • Added inverse heatmap display for multidimensional GC data. ChemClipse#663
  • Added a limit of max 10 M data points to the heatmap. ChemClipse#660
  • Added automatic distinguishing between chromatograms and mass spectra for .mzXML files. ChemClipse#658
  • Added an overlay for MALDI-TOF MS spectra. ChemClipse#657
  • Added support for GC-IMS data. ChemClipse#659
  • Added a converter for G.A.S *.mea files.
  • Added an option for to enforce DAD data when clicking on Agilent files.
  • Fixed lignin ratio calculation when peaks were identified against a database beforehand. ChemClipse#656
  • Added write support for .mzML chromatograms. ChemClipse#654
  • Added performance measurements to the Data Explorer into the log files. ChemClipse#655
  • Added number validation to the Savitzky-Golay filter width. ChemClipse#653
  • Added an Aa icon for case-sensitive search. ChemClipse#646
  • Fixed synonyms not getting updated when identification targets are set ChemClipse#651
  • Fixed a crash when loading compressed .mzML files. ChemClipse#650
  • Added support for .mzData MALDI-TOF MS files. ChemClipse#648
  • Added write support for .mzData chromatograms. ChemClipse#642
  • Added support for exporting mzXML chromatogram with optional value compression. ChemClipse#640/ChemClipse#637
  • Fixed minimum limit of 1 being disallowed high/low pass peak/ion filter. ChemClipse#639/ChemClipse#638
  • Added a button to switch visibility of all chart legend entries at once. SWTChart#251
  • Added an icon for the sort table button in the chart legend. SWTChart#248
  • Added support for the .hsa file format, which contains HPLC-DAD data.

202106171904

  • Added support for color compensated real-time PCR data and corrected the X axis label for PCR charts. ChemClipse#625
  • Improved support for meta methods. ChemClipse#635
  • Fixed the zeroset to use the global minimum signal for WSD chromatograms. ChemClipse#632
  • Added a delete peak button to the peak/scan list. ChemClipse#628

202106080414

202105271247

  • Fixed peak integration for WSD chromatograms. ChemClipse#620
  • Fixed the NMR perspective not resetting properly. OpenChrom#110
  • Added read support for the .mz5 file format. OpenChrom#111
  • Fixed the molecule view being disabled by default. ChemClipse#619
  • Added support for profiles inside process methods. ChemClipse#617
  • Fixed ruler mode in the chromatogram overlay disturbing the other modes. ChemClipse#616
  • Added chromatogram overlay hotkeys to the integrated help system. ChemClipse#613
  • Added a right-click menu entry to refresh the Data Explorer. ​ChemClipse#610
  • Added icons for Data Explorer file/folder open with right-click actions. ​ChemClipse#610
  • Added support for HPLC-DAD instrument files in the .arw format. ChemClipse#611
  • Fixed shifting Y-axis in a chromatogram overlay changes the x-axis units. ChemClipse#606/OpenChrom#109
  • Increased the limits for highest and lowest setting on the High/Low Pass Peaks filter. ChemClipse#605
  • Increased the limits for highest and lowest setting on the High/Low Pass Ions filter. ChemClipse#604
  • Added support to remember the table width in the user preferences. ChemClipse#596
  • Added a Close and Close All entry to the File menu. ChemClipse#600
  • Fixed Project Explorer being used twice. Renamed to Workspace. ChemClipse#597
  • Fixed Welcome and Logging perspectives not resetting properly ​ChemClipse#598
  • Added a dialog reminding the user that a restart is required when installing assets. ChemClipse#595
  • Added support to reset mappings in the Chromatogram Overlay. SWTChart#235

2021051

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