Voltage Optimization Experimental Data from Quadrupole Mass Spectrometry Simulation with Full Ion Optics System

The data file is in CSV format with no missing values. Fields include: experiment ID, repeller voltage Ur, lens voltages U1/U2/U3, additional DC bias voltage on the quadrupole Uq, initial ion count Input (fixed at 10,000), forward and reverse ion counts at each monitoring plane (lens4-outlet±, q-inlet±, q-outlet±), final detected ion count Output, and an optimization method identifier (1 = staged optimization, 2 = global optimization).Due to fringe fields at the quadrupole entrance and exit, some ions may cross a monitoring plane multiple times, causing the sum of forward and reverse counts to occasionally exceed the initial total number of ions — this is a genuine physical phenomenon and not a data error.

Numerical errors were kept within acceptable limits through fine mesh generation (0.75 mm in critical regions) and a small time step (0.02/f).This dataset can be used to investigate the influence of voltage parameters on ion transmission efficiency, to compare staged optimization versus global optimization strategies, or as a training set for machine learning to predict optimal voltage combinations. It is recommended to use this dataset together with the original paper and its supplementary materials (which contain the orthogonal arrays and complete lists of experimental results) for a fuller context.