代谢组学
脂类学
保留时间
计算机科学
机器学习
软件
错误发现率
鉴定(生物学)
人工智能
数据挖掘
色谱法
化学
生物化学
植物
生物
程序设计语言
基因
作者
Bradley C. Naylor,J. Leon Catrow,J. Alan Maschek,James E. Cox
出处
期刊:Metabolites
[Multidisciplinary Digital Publishing Institute]
日期:2020-06-09
卷期号:10 (6): 237-237
被引量:44
标识
DOI:10.3390/metabo10060237
摘要
The use of retention time is often critical for the identification of compounds in metabolomic and lipidomic studies. Standards are frequently unavailable for the retention time measurement of many metabolites, thus the ability to predict retention time for these compounds is highly valuable. A number of studies have applied machine learning to predict retention times, but applying a published machine learning model to different lab conditions is difficult. This is due to variation between chromatographic equipment, methods, and columns used for analysis. Recreating a machine learning model is likewise difficult without a dedicated bioinformatician. Herein we present QSRR Automator, a software package to automate retention time prediction model creation and demonstrate its utility by testing data from multiple chromatography columns from previous publications and in-house work. Analysis of these data sets shows similar accuracy to published models, demonstrating the software’s utility in metabolomic and lipidomic studies.
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