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Prediction of unkown Samples

In routine analysis samples need to be evaluated using previously designed calibration models. This procedure is called prediction. The result is either a qualitative information, which identifies a product or compound or quantitative, which produces a concentration or similar value. The software provides several opportunities to present prediction results as described in more detail in the following:

Online Prediction

Some applications simply require a quick overview of the prediction results without the need for all the statistical details of a report. Displaying the predicted value, e.g. the predicted concentration is sufficient in most cases. The auto-evaluation tool of the software provides an online prediction capability, which shows the result for the active data object on screen immediately.

The name of the calibration and the predicted value is shown in the top left corner of the data view as illustrated in the screenshot below:

One or more calibrations can be activated for auto-prediction at the same time by selecting them in the Quantify Explorer. Please refer to the function Auto-predict data using calibrations in the chapter "Commands" for more details.

If more than one data objects are displayed merged in a single data view, the active object is shown emphasized. The results are updated automatically for the current active data object in the data view.

Prediction Result Report

A more comprehensive prediction result is provided in a detailed evaluation report. Herein all statistical results of the calibration plus the prediction results are listed together with a spectrum screenshot in one report. The report can be easily printed out from the software using the Print command. Alternatively it can be copied into the clipboard to be pasted into other office applications. All the details provided in the reports satisfy most requirements to give evidence for CFR21 part 11 regulated environments. A sample report looks like this:

A report can be easily created for a single or multiple calibrations at once.

  • Creating a prediction report for a single calibration
    Please refer to the "Evaluate with..." command section.

  • Creating a prediction report for multiple calibrations
    Please refer to the "Evaluate" command section.
    Herein all calibrations of all open projects are considered. However, only those calibrations are considered, which contain suitable evaluations for the actual data object.

External Prediction Tool

The software can be used as an external prediction tool. It can be controlled from the command line. Please refer to the section "Command Line Control" for details.