Tip #24: Using the Chemical Structures Option

In the last Empower tip of the week blog for Empower Software, we explored how to add Timed Events interactively in the chromatogram. This tip will address how to add chemical structures to peaks in either Review or the Report Method.

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.

Let me show you how.

Step 1

Bring raw data (Channel, Injection, or Sample Set) into Review and open the processing method. Click the Processing Method tool (Figure 1).

Figure 1

Step 2

Click the Components tab and scroll to the right to view the Structure fields (Figure 2). Double-click on the icon in the Structure 1 Structure field for the component you want to add a structure.

Figure 2

Step 3

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 (Figure 3).

Figure 3

 Step 4

The Structure Viewer displays a preview of the structure (Figure 4). Click OK.

Figure 4

Step 5

The Structure 1 Molecular Weight and Formula fields are now populated. Click the Review Main Window tool to return to the chromatogram (Figure 5).

Figure 5

Step 6

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 (Figure 6).

Figure 6

Step 7

Bring a result into Preview/Publisher and, using the Auto Scaled Chromatogram group, the chemical structures appear in the chromatogram by default (Figure 7). We can modify the peak table to include structural information as well. Click Close.

Figure 7

Step 8

In the Report Publisher window, right-click on the peak table and select Table Properties (Figure 8).

Figure 8

Step 9

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 (Figure 9).

Figure 9

Step 10

Click OK to the table properties and click the Preview tool to preview the modified report. The table now contains the structural information (Figure 10).

Figure 10

It’s that easy!

Final note:

1. You need to log in with the Pro Interface.
2. The structures need to be .mol files.

Please rate this Empower Tip of the Week

Next week in Empower Tip #25: Internal Standard Calibration and Quantitation

More resources:

• See all of our tips for using Empower CDS Software
• Comments? Connect with at #EmpowerTips or @WatersCorp on Twitter.
• Submit an Empower 3 Review with Select Science.  Write a review.