Abstract

In this study, the idea of sample-specific metabolites library with retention neighbor was presented for better identification and quantitation of metabolites. Compared with universal libraries, the established library was found to have significantly improved match indices (similarity, reverse, and probability), indicating better identification of metabolites. For quantitative metabolic profiling of temperature treated tobacco samples, the established method integrated and aligned 175 metabolites with no missing value, better than the widely used metabolomics software including XCMS Online, MetaboliteDetector, SpectConnect, and ChromaTOF. Partial least squares discriminant analysis models were also used for quantitative evaluation and the established method produced better values of model parameters than the compared software, indicating a better model was established using the present method.

中文翻译：

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具有保留邻域的样品特异性代谢物库：改进的基于气相色谱-质谱的代谢组学鉴定和定量策略

摘要

在本研究中，提出了具有保留邻居的样品特异性代谢物库的想法，以更好地鉴定和定量代谢物。与通用文库相比，发现建立的文库具有显着提高的匹配指数（相似性、反向和概率），表明更好地识别代谢物。对于经过温度处理的烟草样品的定量代谢分析，所建立的方法整合并比对了 175 种代谢物，没有缺失值，优于广泛使用的代谢组学软件，包括 XCMS Online、MetaboliteDetector、SpectConnect 和 ChromaTOF。偏最小二乘判别分析模型也用于定量评估，所建立的方法比比较软件产生更好的模型参数值，