Zhang Mengliang, Sun Jianghao, Chen Pei
Food Composition and Methods Development Lab, Beltsville Human Nutrition Research Center, Agricultural Research Service, United States Department of Agriculture, Beltsville, Maryland 20705-2350, USA.
J Food Compost Anal. 2017 Mar;56:124-133. doi: 10.1016/j.jfca.2016.11.014. Epub 2016 Nov 24.
A computational tool was developed to facilitate proanthocyanidin analysis using data collected by ultra-high-performance liquid chromatography-diode array detection-high resolution accurate mass-mass spectrometry (UHPLC-DAD-HRAM-MS). Both identification and semi-quantitation of proanthocyanidins can be achieved by the developed computational tool. It can extract proanthocyanidin chromatographic peaks, deconvolute the isotopic patterns of A-type, B-type, and multi-charged proanthocyanidins ions, and predict proanthocyanidin structures. Proanthocyanidins were quantified by an external calibration curve of catechin and molar relative response factors (MRRFs) of proanthocyanidins. Quantitation results including concentrations of total proanthocyanidins, individual proanthocyanidins, and proanthocyanidins with different degrees of polymerization and different types of linkage were calculated by the program and exported into an Excel spreadsheet automatically. The program was applied to the analysis of seven plant materials including apple, cranberry, dark chocolate, grape seed extract, jujube, litchi, and mangosteen. The identification results were compared with the results obtained by manual processing. The program can greatly save the time needed for the data analysis of proanthocyanidins.
开发了一种计算工具，以利用超高效液相色谱-二极管阵列检测-高分辨率精确质量-质谱（UHPLC-DAD-HRAM-MS）收集的数据促进原花青素分析。通过开发的计算工具可以实现原花青素的鉴定和半定量。它可以提取原花青素色谱峰，解卷积A型、B型和多电荷原花青素离子的同位素模式，并预测原花青素结构。原花青素通过儿茶素的外标曲线和原花青素的摩尔相对响应因子（MRRFs）进行定量。该程序计算包括总原花青素、单个原花青素以及不同聚合度和不同连接类型的原花青素浓度的定量结果，并自动导出到Excel电子表格中。该程序应用于苹果、蔓越莓、黑巧克力、葡萄籽提取物、枣、荔枝和山竹等七种植物材料的分析。将鉴定结果与手动处理获得的结果进行比较。该程序可以大大节省原花青素数据分析所需的时间。
