Quantification of analysis results for the suspect and non-targeted screening is essential for obtaining meaningful insight from the measurements. Ionization efficiency predictions is a possible approach to enable quantitation without standard substances. This is, however, especially challenging for the analysis carried out by combining the full scan mode either with fragmentation experiments in data-dependent or data-independent acquisition mode. Here we investigate the correlation of ionization efficiency values measured in full scan mode with the response factors measured in multiple reaction monitoring (MRM) mode for derivatized amino acids. We observe good correlation (R2 of 0.80) for 6-Aminoquinolyl-N-hydroxysuccinimidyl carbamate (AQC) derivatized amino acids. This encourages the use of the measured ionization efficiency values to estimate amino acid concentrations in different beverages. We apply the measured ionization efficiency values for estimating the concentration of amino acids for measurements done both in full scan as well as in MRM mode in wines and beers. We show that the calculated concentrations are in very good correlation with measured values (R2 of 0.71 to 1.00). The method possesses average trueness of 70.5% and shows an insignificant matrix effect.

中文翻译：

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用液相色谱电喷雾电离质谱法对葡萄酒进行表征：通过电离效率值对氨基酸进行定量。

定量分析可疑和非靶向筛查的分析结果对于从测量中获得有意义的洞察力至关重要。电离效率预测是一种无需标准物质即可进行定量的可行方法。然而，这对于通过将全扫描模式与以数据为依存或以数据为依存的采集模式进行的碎片实验相结合进行的分析尤其具有挑战性。在这里，我们研究了在全扫描模式下测得的电离效率值与在衍生化氨基酸的多反应监测（MRM）模式下测得的响应因子之间的相关性。我们观察到6-氨基喹啉基-N-羟基琥珀酰亚胺基氨基甲酸酯（AQC）衍生氨基酸的良好相关性（R2为0.80）。这鼓励使用测得的电离效率值来估算不同饮料中的氨基酸浓度。我们将测得的电离效率值用于估算葡萄酒和啤酒中全扫描以及MRM模式下进行的测量中氨基酸的浓度。我们表明，计算出的浓度与测量值具有很好的相关性（R2为0.71至1.00）。该方法的平均真实度为70.5％，且矩阵效应不明显。00）。该方法的平均真实度为70.5％，并且矩阵效应不明显。00）。该方法的平均真实度为70.5％，并且矩阵效应不明显。