Electron state for intact molecules or fragment ions

Using the Elemental Composition Calculator

•“Adding new elements and setting limits” on

page 6-9

6

 

•“Setting limits for other result types” on page 6-12

11.Click More Parameters, then enter the Minimum and Maximum Double Bond Equivalents to include in the calculation.

12.Set the Electron State to calculate. If you are calculating composition for:

•Intact molecules— Use the default of Even Only.

•Fragment ions— Set to Both Odd and Even if you are analyzing mass differences or absolute masses.

NOTE: You may be able to refine results for fragment ions by setting Electron State to Odd Only.

13.Click OK.

Calculating 14. Click Calculate.

To cancel a lengthy calculation, click Cancel Calc.

Results The results of the calculation are displayed in the Elemental Analysis tab of the Output window (Figure 6-2).

Figure 6-2 Elemental Composition Calculation Results in Output Window

Data Explorer™ Software User’s Guide

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