Optimization of instrumental settings of a triple-quadrupole mass analyzer was performed by Box–Behnken design, support vector machines, and a Pareto-optimality approach. This time-saving, stepped chemometric strategy was used to model the signal response of underivatized human urinary amino acids. Drying gas flow, nebulizer pressure, sheath gas flow, and capillary voltage settings were exhaustively studied beyond the parameters conventionally optimized in triple-quadrupole devices (multiple reaction monitoring transitions, fragmentor and collision energy voltages). The results indicate that the best signal response for high-abundance and low-abundance underivatized amino acids was achieved with drying gas flow of 9 L/min, nebulizer pressure of 60 psi, sheath gas flow of 13 L/min, and capillary voltage of 3000 V. Compared with the widely standardized settings tested, chemometric analysis led to signal intensities 74% and 68% higher for high-abundance and low-abundance amino acids, respectively. The flexibility, speed, and efficiency of this method allows its affordable implementation in all mass spectrometry-based research to obtain superior results compared with those obtained with conventionally optimized mass spectrometry instrumental parameters.

通过Box–Behnken设计，支持向量机和帕累托最优方法对三重四极杆质量分析仪的仪器设置进行了优化。这种节省时间的分步化学计量策略用于模拟未衍生的人尿氨基酸的信号响应。干燥气体流量，雾化器压力，鞘气流量和毛细管电压设置已进行了详尽的研究，超出了在三重四极杆装置中常规优化的参数（多个反应监控过渡，碎裂和碰撞能量电压）。结果表明，在干燥气流为9 L / min，雾化器压力为60 psi，鞘气流速为13 L / min，毛细管电压为9 L / min的情况下，高丰度和低丰度未衍生氨基酸的最佳信号响应得以实现。 3000V。与测试的广泛标准化设置相比，化学计量学分析得出高丰度和低丰度氨基酸的信号强度分别高74％和68％。这种方法的灵活性，速度和效率使其在所有基于质谱的研究中都能以可承受的价格实现，与传统上优化的质谱仪器参数相比，该方法可获得更好的结果。