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note
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A higher acceleration voltage in the experiment yields a higher kinetic energy for the complexes, and this in effect raises the reaction temperature for the release of the guests. As a result, the rate constants for the dissociation of the guests increase, and higher conversions are reached (more fragmentation of the initial complex). We have modeled this in a constant-temperature approach by using longer reaction times to give similarly higher conversions. In other words, we are using a temperature-time transformation, so that the fractions of the various complexes at a certain time simulate the effect of the collision cell. In the model we have assumed that the individual rate constants depend in the same way on the temperature. For a detailed description see the Supporting Information.
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