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Logic Puzzle #41: Using MS TOF data to Determine the Molecular Formula … Solution

May 9, 2013
by Arvin Moser, Team Manager, Application Scientists, ACD/Labs

Working on poorly collected data is not fun. It can be frustrating and time consuming.

A good LC-MS+ TOF dataset is consistent across a peak and exhibits a mass measurement accuracy of < 5 ppm. The TOF data below shows a significant variation across the peak m/z 205.136 to 205.076 to 205.096 (range m/z 205.106 +/- 0.030 Da or 146 ppm). This variation can inhibit the determination of a concrete molecular formula and increase false positives. The variation can be a result of bad calibrations or issues with the flight tube.

Thank you Richard L. for your expertise in this matter.


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