Correcting for natural isotope abundance and tracer impurity in MS-, MS/MS- and high-resolution-multiple- tracer-data from stable isotope labeling experiments with IsoCorrectoR
Correcting for natural isotope abundance and tracer impurity in MS-, MS/MS- and high-resolution-multiple- tracer-data from stable isotope labeling experiments with IsoCorrectoR
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DOI：
10.1038/s41598-018-36293-4
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发表时间：
2018-12-17
影响因子：
4.6
通讯作者：
Dettmer, Katja
中科院分区：
文献类型：
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作者：
Heinrich, Paul;Kohler, Christian;Dettmer, Katja
使用稳定的同位素示踪剂如C-13和N-15的实验越来越多地被用来了解新陈代谢。然而，稳定同位素标记实验的质谱学测量应根据自然产生的稳定同位素的存在和示踪剂底物的杂质进行校正。这里，我们分析了这种校正对数据的影响：省略校正或执行无效校正可能会导致数据严重扭曲，可能导致误解。IsoEqutoR是第一个提供上述校正功能的基于R的工具。它易于使用，包括同类工具可在单一解决方案中提供的所有校正功能：对天然稳定同位素丰度和示踪剂杂质的MS和MS/MS数据进行校正，对任何示踪剂同位素的适用性，以及对来自高分辨率测量的多个示踪剂数据进行校正。IsoEqutoR的修正性能与手动计算和其他可用的工具(包括基于Python的IsoCor和基于Perl的ICT)非常一致。
Experiments with stable isotope tracers such as C-13 and N-15 are increasingly used to gain insights into metabolism. However, mass spectrometric measurements of stable isotope labeling experiments should be corrected for the presence of naturally occurring stable isotopes and for impurities of the tracer substrate. Here, we analyzed the effect that such correction has on the data: omitting correction or performing invalid correction can result in largely distorted data, potentially leading to misinterpretation. IsoCorrectoR is the first R-based tool to offer said correction capabilities. It is easy-to-use and comprises all correction features that comparable tools can offer in a single solution: correction of MS and MS/MS data for natural stable isotope abundance and tracer impurity, applicability to any tracer isotope and correction of multiple-tracer data from high-resolution measurements. IsoCorrectoR's correction performance agreed well with manual calculations and other available tools including Python-based IsoCor and Perl-based ICT.