Wouldn’t it be nice to add chemical structures to the peaks in your chromatograms? Well, if you have the Chemical Structures option, you can.
Bring raw data (Channel, Injection or Sample Set) into Review and open the processing method. Click the Processing Method tool.
Click the Components tab and scroll to the right to view the Structure fields. Double click on the icon in the Structure 1 Structure field for the component you want to add a structure.
In the Structure Viewer dialogue box click Load Molecule located on the right side. Locate your structures, highlight the structure in the list and click Open.
The Structure Viewer displays a preview of the structure. Click OK.
The Structure 1 Molecular Weight and Formula fields are now populated. Click the Review Main Window tool to return to the chromatogram.
Click the Integrate tool, click the Calibrate tool for a standard or the Quantitate tool for a sample and the chemical structures appear in the chromatogram. The Structure 1 Molecular Weight and Formula fields are now populated.
Bring a result into Preview/Publisher and using the Auto Scaled Chromatogram group, the chemical structures appear in the chromatogram by default. We can modify the peak table to include structural information as well. Click Close.
In the Report Publisher window, right click on the peak table and select Table Properties.
Select the Table tab, expand the Peaks list and select the fields you wish to add to the table. You can either double click or click/drag the fields into the table.
Click OK to the table properties and click the Preview tool to preview the modified report. The table now contains the structural information.
It’s that easy!
1. You need to log in with the Pro Interface.
2. The structures need to be .mol files.
Neil provides internal support for Empower CDS software and is focused on developing laboratory software solutions that help organizations achieve their scientific and operational objectives.
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