The following process is carried out every day:

• The automatic process runs overnight.
• The result of the automatic analysis is added to the database.
• The reprocessing tool (GUI) retrieves information from the database.

Automatic analysis works in stages to detect molecules.

• Analysis of the screening file: extraction of molecules from the series
• Pre-calibration: search for peaks on high concentration range points
• Data extraction: analyses all the files in the series and extracts the chromatograms.
• Calibration: creates interpolation curves from range points
• Dosage: calculates the concentration from the interpolation curve

Between each stage, alerts are raised based on the data calculated.

The alerts raised by the automatic processing enable the molecule to be classified for a given sample.

• Detected: all the alerts raised suggest that the molecule is present in the sample. The operator must check whether this is indeed a detection.
• Suspected: alerts that have been lifted do not allow the molecule to be excluded or considered as detected. The operator must check whether it has been detected or not.
• Excluded: an alert allows the molecule to be safely excluded. It is not present in the sample.

Authentication form

• Username
• Password

Once authenticated, redirection to the Backlog view

Direct access to the Backlog view.

Direct access to the current Batch view (only from Analysis / Compound view).

List of analyses in the current batch:

• Direct access to analyses opens the Analysis view
• Search on the list

List of Compounds (molecules) in the current Batch:

• Direct access to molecules opens the Compounds view
• Filter on the list
• Search on the list

Navigation is not displayed from the Backlog.

• Batch list
• Batch work progress display
• Clicking on a line opens the detailed view of the selected Batch

An overview of the entire batch and the progress of reprocessing.

• Information: panel containing general information about the batch
• Calibration
  • List of calibration molecules in the batch
  • Interpolation curve for the molecule selected in the list
• Quality Control: list of all analyses that are classified into blank, martix bio, matrix bio dopped, calibration and end standard
• Customer samples: list of all customer samples analyses with their respective progress
• Others: list of all analyses that the system couldn't find a match for classification

Synthetic view of an analysis within a series.

• Information: panel containing general information about the analysis
• Table of molecules
  • List of molecules in the series
  • The table contains the values (concentration, area, RT, S/N, etc.) for each molecule for the analysis in question.
• Chromatogram grid
  • Displays chromatograms for each molecule in the series
  • Panel synchronised with the molecules table (same filters, sorting and selection)
  • Displays the calibration curve for the selected molecule

Synthetic view of a molecule within a series. It enables a comparison to be made between all the analyses for a specific molecule.

• Information: panel containing general information about a molecule. This information is constant for a series.
• Analysis table
  • List of analyses in the series
  • The table contains the values (concentration, area, RT, S/N, etc.) for the molecule for each analysis in the series.
• Chromatogram grid
  • Displays chromatograms for each molecule in the series
  • Panel synchronised with the Molecules table (same filters, sorting and selection)
  • Displays the calibration curve for the selected molecule

Validation process

• Each item can be validated in 4 states
  • Detected
  • Not detected
  • Relaunch
  • Nothing

Quick validation is possible using multi selection

Progression of validation

• Validation enables the progression component to progress
• The progression is calculated for each customer sample.
• The progression of the series is calculated from the progression of each sample.

Ability to integrate a peak or re-integrate an existing peak into a chromatogram

• Reintegration of the area under the curve
• Move points manually
• Create points manually if there is no existing peak

Standard work process can be the following:

1. Select the series you want to work on
2. Check the series
   • Checking calibrations
   • Checking blanks
   • Checking organic matrices
   • Verification of bio-doped matrices
3. Choose a sample
   • look at the detected first, then suspected by sorting on the area, for example
4. Select the customer sample to be checked
   • Verification and validation of detected molecules
   • Verification and validation of suspected molecules
   • Optional verification and validation of excluded molecules
5. Update the LIMS via the Batch view