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Offline Processing / Reprocessing

The reaction monitoring module allows the reprocessing of spectroscopic data with different reaction templates and also the offline processing of data from a different sources. There are multiple options to reprocess/offline process data, these are described in the following:

Reprocessing data from an existing Reaction Run

To reprocess data from an existing reaction run, simply load the reaction data from a project or folder and make the desired changes to trends, preprocessing, limits etc. The reaction data will be automatically reprocessed immediately and the results will be show in the reaction window.

Processing new data with an existing Reaction Template

To process a new data set with an existing reaction template the application needs to be able to extract the time information from the data. This will be done automatically for native data that has been recorded with the application and for data that has valid file time stamps (file creation/modification date). If no time information is found in the data or attached to data labels, the application will try to sort the data by using the spectrum names. The time values for each sample can also be edited manually in the time column of the Report View. Should this not work satisfactorily please use the Load Data for Offline Reprocessing option with a manually generated Time Table (see below). Please perform the following steps to process new data:

  1. Load the new data in to the main application.

  2. Make sure the desired reaction template is present in the Process Reaction with active spectra submenu of the Reaction Monitoring menu. If the template is not listed, it needs to be added using the Configure Reactions command.

  3. Select the reaction template to use for processing from the Process Reaction with active spectra submenu.

  4. The new data will be processed and displayed in the reaction window.

Offline Processing of new data using a Time Table

If the new/external data is not processed correctly when using the Process Reaction with active spectra command, the application can be forced to load the data in the correct order by using a manually generated Time Table file. The time table is a simple text file which lists the file names of the spectra to import along with a TAB-separated time value. This file needs to be generated manually using external applications (e.g. MS-Excel or similar, or a Text editor). An example time table would look like this:

THF_1.spc 90
THF_2.spc 102
THF_3.spc 120
THF_4.spc 150
THF_5.spc 186
THF_6.spc 210

The file names are followed by a numerical time value using the TAB-character as delimiter (not shown above). To process data using a time table file please performs the following steps:

  1. Create a Time Table text file from your data using a spreadsheet application or a text editor. The file needs to have the *.txt extension!

  2. Place the time table file in the same folder as the data to import.

  3. Select the command Load Data for Offline Reprocessing from the Reaction Monitoring menu. A file selection dialog will be shown.

  4. Navigate to your data folder and select the Time Table text file and click the Open-button.

  5. The data will be loaded with the correct time information.

  6. Select the command Process Reaction with active spectra and choose the reaction template to process the data with.

  7. The new data will be processed and displayed in the reaction window.