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Major release | 699

2024 August​

Key updates​

Data preprocessing​

Data preprocessing

Data preprocessing is a toolset that performs data cleaning and missing value imputation on results before exporting. This process helps to create a more robust dataset for downstream statistical analysis.

New integration window features​

Integration window status "Wells"

Integration window information is shown in a new and specific column Info, see Integration windows features.

Available feature "Align RT shifts", see Align RT shifts.

If RT shifts occurred during a plate run, to overlay all chromatograms of one metabolite activate Align RT shifts

No "align RT shifts"With "align RT shifts"
Align RT shifts offAlign RT shifts on

LOD algorithm "StdDev-based"​

LOD options

The limit of detection (LOD) for each metabolite within a kit run is calculated from the concentrations in the zero samples based on either

  • the new algorithm standard deviation "StdDev-based" or
  • the current default algorithm median "Median-based".

See LOD algorithm and Settings > LOD algorithm

Select metabolism indicators | Categories for specific diseases, lifestyle factors, and physiological functions​

Metabolism indicators in one list Metabolism indicators categories

Two display options for metabolism indicators are available, as table or grouped, see Select metabolism indicators.

Information about metabolism indicator statuses is now available, see Metabolism indicator status.

User experiences​

Apply filter, press enter​

Apply filter

Apply a filter by pressing the enter key.

Quantification workflow guidance shortcuts​

Workflow guidance links

Clicking on the squares will take you to the respective section: Integration, Calibration, and Validation.

Number of replicates required for normalization​

Normalization settings

Define the minimum number of sample source replicates per plate run required for normalization, see Number of replicates required for normalization. The default value is three.

Example | Recreate kit plate layout with “Import plate run(s)”​

Drop MS data

An example was added, showing how to recreate a kit plate layout with “Import plate run(s)”, see Example | Recreate kit plate layout with “Import plate run(s)”.

Metabolism indicator details​

In Results > Data Metabolism indicator "categories" or "analyte classes" can be shown in the results table, defined in the Settings, see Metabolism indicator details.

Plate layout​

Plate layout

New section describing these features.

Value type​

New display options are available, see Value type.

  • Relative retention time [min]
  • Intensity-to-peak area ratio
  • Internal std. intensity-to-internal std. peak area ratio
  • Intensity-to-peak width ratio
  • Internal std. intensity-to-internal std. peak width ratio
  • Area-to-peak width ratio
  • Internal std. area-to-internal std. peak width ratio

Fixed issues​

Refresh results when processing was updated​

To guarantee reporting based on current data, in Results > Data the results table is cleared, when corresponding data was reprocessed in Quantification (altered calibration or validation).

Kit performance assessment​

In Quantification > Validation now accuracies are calculated for every metabolite with the analyte classification "Q / Type 1".