Peaksel changelog

[ctapobep]

Here you can find changes that happened in recent releases of Peaksel. Versions marked with * are special - they include some internal data migrations. If you didn't upgrade for a long time and you're at v10, you can't upgrade right to v20 if there are *-versions in between. You'll have to upgrade to *-versions one after another.

In order to upgrade, you need to change the version in your docker-compose.yml and run docker compose up -d or docker-compose up -d depending on your Docker version.

0.1.0-20250926.1403-2886

• Added parsing of VWD detector data from Agilent ChemStation files

0.1.0-20250923.0756-2873 *

• Added visualization and filtering of unknown peaks (detected but not assigned) in injections and batch pages.

0.1.0-20250917.1549-2859

• Added the ability to collapse and expand chromatograms using a caret icon. The state is saved in local storage and preserved across the App

0.1.0-20250909.1449-2842

• New Comparison mode: ability to compare corresponding signals between Injections in a batch by holding Shift and clicking on another injection of interest

0.1.0-20250811.0959-2765

• Ability to switch between Plate and Table view for a Batch and Injections in a batch

0.1.0-20250808.1156-2763

• Support added for displaying raw metadata as properties on the Injection page (initial support for Waters MassLynx)

0.1.0-20250516.1051-2703

• Ability to parse mzml files outside the .mzml directory
• Added highlighting of unknown masses with hypothetical adducts, including charged ions and neutral fragments (default ions and fragments are available in Mass Spec settings)

0.1.0-20250512.1442-2687

• Support for visualizing Product Ion Scan (PIS) chromatograms in DDA mode

0.1.0-20250416.1724-2632

• Support Agilent OpenLab VWD & DAD detectors
• Compatibility with format exported from OpenLab V2.7, whose data looks like *.ms and *.uv

0.1.0-20250410.1942-2620

• Compatibility with .mzML files containing MS2 spectra - fragmentation scan with precursor information
• Support .mzML files where the Orbitrap analyzer was used for analysis
• Ability to show difference between unknown masses on scan spectrum and highlight masses with hypothetical adducts by pressing Shift and hovering over some m/z on spectrum

0.1.0-20250325.1132-2598

• Support Shimadzu Radio-HPLC detector

0.1.0-20250324.1115-2592

• Compatibility with Agilent ChemStation files is ensured when they include FID, ELSD, MWD, or DAD detectors and MSD is not present

0.1.0-20250307.1329-2566

• Initial support for ThermoFisher raw files has been added. Currently it supports only SQD Mass Spec detectors, and only with the latest Xcalibur format.

0.1.0-20250227.1027-2560

• Added support for custom properties for injections, which can also be used when building visualizations

0.1.0-20250211.1437-2520

• Compatibility with Shimazdu files where the DUIS (Dual Ion Source) was used for analysis (using both ESI and APCI techniques)

0.1.0-20250206.1406-2511

• Support for Agilent OpenLab GC FID, ECD detectors

0.1.0-20250122.1502-2487

• Posts: Creating, managing and sharing posts
  • A new Posts tab that displays a list of posts tied to studies or batches
  • It's possible to create and manage posts and assign/change permissions for different teams or individuals
  • Added preview support for MathJax and AsciiDoc syntax

0.1.0-20241112.1610-2281

• Ability to apply "Mass spec settings" to analytes with same name in batch

0.1.0-20241102.1634-2262 *

• Organizations, teams, user permissions. Learn more
  • Ability to create multiple organizations and invite others to the Org
  • It's possible to assign/change permissions to different teams or individuals
  • Each user can upload their data to their "personal" account

0.1.0-20240920.1501-2137

• First implementation of EchoMS file support EchoMS Support #6

0.1.0-20240906.1424-2053

• To facilitate the identification of the substance's quantifier and qualifier ions, we display these ions on the MS spectrum along with expected masses and intensity ranges of the qualifier ions.
• Ability to see spectrum of each peak separately by double clicking on the peak label. Previously you could see only spectra at particular retention time, the full peak spectra were available only at the report page.

0.1.0-20240903.1141-2034

• Ability to delete multiple selected batches or the current batch, and simultaneously delete or unassign associated injections

0.1.0-20240806.1049-1953

• Create batch out of selected injections (not only searching by prefix pattern)
• Ability to delete multiple selected injections or the current injection

0.1.0-20240627.1401-1880

• Ability to apply "Mass spec settings" to substances in current injection or to the entire batch

0.1.0-20240528.0853-1755

• Support for Shimadzu TQD Scan mode detector

0.1.0-20240223.1102-1583

• Support for Shimadzu MRM format
• Support older and newer formats of Shimadzu

0.1.0-20231218.1246-1556

• Faster detection of new raw data using automatic import. Previously Peaksel waited for 15 mins before importing new raw data. Now it checks every minute and if it detects that new raw data hasn't changed since previous time, such raw data is considered read-for-import.
• Possibility to see Plate and Run as columns in visualizations. Among others, this allows building plate maps using scatter plots.

0.1.0-20231208.1313-1550 *

• Mass Spec: Ability to select qualifier and quantifier ions; multiple charges; neutral and charged adducts
• Mass Spec: Differentiating between isobars using isotopic patterns

0.1.0-20231031.1403-1481

• Support for Agilent ChemStation ELS detector

0.1.0-20230925.1701-1460

• Agilent MassHunter: Ability to group injections on a plate using parent folder as jobID

0.1.0-20230904.1035-1449

• Zoom in traces and spectra when holding Ctrl/Cmd (instead of Z which doesn't work on some Windows laptops)

0.1.0-20230829.1058-1442

• Create batch out of just uploaded injections (instead of searching by pattern)
• Automatically assigned the directory or file name as the injection name in case no specific name is provided

0.1.0-20230821.0817-1435 *

• Ability to apply "Delete Wavelength" to the whole batch
• Mass Spec: Support Agilent MassHunter MRM and Centroided spectra
• Support for Agilent ChemStation FI detector
• Support for Agilent MassHunger format
• Support for Waters MassLynx ELS detector
• Performance optimization for parsing of Molecular Formula/Structure and generating isotope distribution.
• Support for Shimadzu LabSolutions MWD
• Support for Agilent OpenLab format
• Support for Shimadzu LabSolutions RI detector
• Mass Spec: Transient Traces. Showing a temporary EIC by clicking on specific m/z, creating a permanent EIC by double-clicking.
• Migration: all BLOBs now have BYTE_LENGTH in DB