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As the reactions of plasma particles produced by pulse discharge in water are complex, the software CEA2 is employed to simulate and compute the content of each species of product in the plasma channel by converting discharge energy into enthalpy. The respective content of OH and H2O2 is measured by chemical methods in the self-developed reaction device. It is found that experimentally-detected concentrations of OH and H2O2 have the same orders of magnitude with theoretical concentrations given by CEA2 software. The result shows that the calculation here is reasonable and the experimental method here is feasible. The results of calculation and experiment can provide references for further study on organic matters-polluted water treatment by the method of discharge in water.