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Reaction Wizard - Step 3 - Measurement & Data Saving Parameter

Step 3 configures the data input and data output settings of the reaction run. The data input can be provided via an attached instrument or directly from the file system. The output data can be saved to files and/or projects. If an instrument is used as data provider, the main instrument parameters ( acquisition range, resolution ) need to be configured in this step.

Step 3 shows the following dialog:

Measurement Settings

Data Provider

Configures the input data provider for the reaction run. The following options can be selected:

  • Instrument:
    Any instrument available on the local machine can be used as input data provider. The actual instrument name will be shown in the drop-down list. The list will show all instruments that are currently available for a connection. Instruments that are currently busy will not be shown, you will have to wait until it they are available again. If an instrument is selected, the basic instrument parameters also have to be defined in the subgroup below.
     

Why is my instrument not available?
The instrument selection box will only list those instruments that are available for a connection. Instruments that are currently busy measuring cannot be detected and therefore are not shown in the list. The user has to wait until an instrument is available again to be able to connect to it.

  • File System Data Provider (not available on all Systems):
    This option enables the use of a file system folder as input data provider. The software will monitor the selected folder for new files. All spectra written to the monitored folder will be used as input data for the reaction run. This option is useful for using unsupported spectrometers or other sources as data input.

Reference Measurement Settings

Configures the reference measurement options for the instrument data provider. The following options are available:

  • None:
    No reference is measured.

  • Manual:
    The reference spectrum needs to be measured manually prior to each reaction run, the reaction view provides an additional button for starting the reference measurement. The reaction run itself cannot be started until the reference spectrum has been measured.

  • For each reaction run:
    The user will be prompted by the software to measure a reference prior to each reaction run. The message shown to the user before the reference measurement and before the reaction run start can be customized here.

  • Predefined File:
    A predefined spectrum file will be used as reference. The file can be selected via File Open dialog by clicking on the button.

Instrument Parameter

The contents of this section depend on the selected data provider. Either the instrument parameters or the file system parameters need to be customized here:

  • Instrument Data Provider:
    The basic measurement parameters (Instrument name, start & stop wavenumber, resolution) need to be provided for the selected instrument. The acquisition range is defined via start and stop wavelength and the measurement resolution can be selected by drop-down box.

  • File System Provider:
    The basic parameters for the file system monitoring need to be provided. The
    Path to the monitoring folder is selected via File Open dialog by clicking on the button. The Filter needs to be set according to the spectrum files to be opened. If only the actual spectrum files are written to the monitoring folder, the generic filter *.* is sufficient. If any other files are written along with the spectrum files, the filter must match the file extension of the spectrum files. The monitoring may be extended to all subfolders of the selected path by activating the Include Subdirectories checkbox.

Save to Folder Configuration

Saving the measured data to the file system is optional and may be activated by checking the Autosave checkbox. If this is not activated, the user still has the option to save the reaction data manually using the Save buttons from the control panel of the reaction window. The "Save to Folder" option is only available if a physical instrument is selected as data provider. The root folder for all reaction data can be configured using the command Set Directory for reaction runs in the Reaction Monitoring menu. The following options are available:

  • Autosave:
    Activate this option to automatically save the reaction data to the file system using the configured options.

  • Directory Name:
    Predefined naming schemes for the data folder can be selected here. The edit box will automatically show the current value of the selected naming scheme. Clicking into the edit box allows the user to select/edit the naming scheme. The predefined options are %NAME% %COUNT%, %NAME% %HH-mm%, %NAME% %HH-mm-ss% and %NAME% %yyyy-HH-mm-ss%. The naming placeholders resolve to the following values:

    %NAME%
    : Inserts the name of the reaction into the folder name. Example: In step 1 of the wizard the name of the reaction was specified as "Hydrolysis of Butylacetat". All reaction data will then be saved to a folder which begins with that name.

    %COUNT%:
    A continuous number indication the reaction count.

     %HH-mm%: A timestamp value that resolves to the actual time is inserted into the folder name. Example: The selected timestamp is %HH-mm-ss% and the reaction is run at 11:23 and 30 seconds. Therefore it will saved to a folder with the name "Hydrolysis of Butylacetat 11-23-20". The placeholder itself may be edited by the user.

  • File Format:
    A drop-down box shows all available file formats. The desired format for saving the input data needs to be selected here. This option defaults to the native Panorama data format (*.panorama).

  • Export Samples:
    Activate this option to additionally save the measured samples to the save folder as separate files in the above selected format.

  • Export Outliers:
    Activate this option to additionally save the outlier samples to the save folder as separate files.

The general folder structure of a reaction save folder will look similar to this example:

Save to Project Configuration

Saving the measured data to a project file is optional and may be activated by checking the Autosave checkbox. The naming scheme for the project file can be configured in the same way as for the "Save to Folder" option. The folder structure of the project is also similar to the file system folder structure. The project file itself will be written to the root folder for all reaction data, which can be configured using the command Set Directory for reaction runs in the Reaction Monitoring menu.

  • Autosave:
    Activate this option to automatically save the reaction data to a project.

  • Project Name:
    Predefined naming schemes for the project. See above.

Time Stamp Settings

The timestamp strings follow the common date/time formatting convention ( HH=two digit hour, mm=two digit minutes, ss=two digit seconds etc. ) and may be edited by the user to his liking. The following strings are predefined:

  • HH-mm: Converts 11:23:54 AM to 11_23

  • HH-mm-ss: Converts 11:23:54 AM to 11_23_54

  • yyyy-MM-dd HH_mm: Converts the 15th of April 2011 and the above time to: 2011-04-15 11_23

Navigation

Just click the Next > button to proceed to the next step. Click the < Back button to revert to the last step.

Clicking the Cancel button will abort the wizard.