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Major release | 300

2023 May​

LIMS Worklist creation improvements (Generate worklist)

  • Users now have the option to randomize unknowns and distribute replicates.
  • Indication added for number of samples added and how many plates will be generated.
  • Option for distributing replicates added: When a sample is selected, enter the number of replicates to be distributed across the plate. If 0 is entered (default for unknowns) then the sample is placed only on a single plate (no automated distribution). If 1 is entered (default for all sample types except unknowns), then this sample is placed 1 time on every generated plate.

Plate runs table

  • Plate run context menu (right clicking plate run): generate new run number, allowing you to create a new plate run with the specified run number.
  • Samples table is now shown in full.
  • Metadata such as groups and numerical values, can now be managed and assigned.
  • Tissue and cell factors can now be assigned.

Quantification Integration

  • Added all selected chromatogram view (top right slider)
  • Improved visualization in the all view: A solid line indicates a default integration window, dashed lines indicate well-specific integration ranges.
  • When removing the integration window (no peak case), the chromatogram will become dotted and there will be a red icon to indicate that at least one chromatogram will not be integrated.
  • When all wells are selected, the "default mode" will be active. When a new integration window is specified in default mode, then all well-specific integration ranges are removed.

Evaluation

  • The peak evaluation tab is used to assess the correctness of the integration. There are multiple criteria now to assess whether a peak was correctly integrated.
  • After selecting a measurement type, a data table will be presented that highlights values based on the configuration. Samples can be selected to be compared against.
  • The threshold (top right slider) allows you to set a threshold for the highlighting. When a cell in the table is selected, the corresponding chromatogram is shown and can be corrected. After correcting a chromatogram, please do not forget to apply the changes or start the integration from Integrate tab.

Calibration

  • WebIDQ now supports two independent calibrations of the same metabolite measured with two different protocols.

Results

  • Merging and splitting rows has been improved.
  • It is now possible to deactivate merging (Split merged rows).

Other

  • Agilent MassHunter 12 compatibility: If there are two chromatograms with the same mass transition within one raw file, WebIDQ will create one joint chromatogram.
  • For each matching protocol in the OP, one individual peak within the joint chromatogram can be picked.
  • Auto optimization: The well-known MetIDQ feature to automatically optimize the integration window is now available in WebIDQ: Settings > Quantification > Integration window optimization