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:
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.
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:
Load the new data in to the main application.
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.
Select the reaction template to use for processing from
the Process Reaction with active spectra
submenu.
The new data will be processed and displayed in the
reaction window.
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:
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:
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!
Place the time table file in the same folder as the
data to import.
Select the command Load
Data for Offline Reprocessing from the Reaction
Monitoring menu. A file selection dialog will be shown.
Navigate to your data folder and select the Time
Table text file and click the Open-button.
The data will be loaded with the correct time information.
Select the command Process
Reaction with active spectra and choose the reaction template to
process the data with.
The new data will be processed and displayed in the
reaction window.
