化学
鉴定(生物学)
流量(数学)
机械
植物
生物
物理
作者
Leonhard Lücken,Nico Mitschke,Thorsten Dittmar,Bernd Blasius
标识
DOI:10.1021/acs.analchem.4c01652
摘要
In this work, we introduce a novel method for compound identification in mixtures based on nuclear magnetic resonance spectra. Contrary to many other methods, our approach can be used without peak-picking the mixture spectrum and simultaneously optimizes the fit of all individual compound spectra in a given library. At the core of the method, a minimum cost flow problem is solved on a network consisting of nodes that represent spectral peaks of the library compounds and the mixture. We show that our approach can outperform other popular algorithms by applying it to a standard compound identification task for 2D 1H,13C HSQC spectra of artificial mixtures and a natural sample using a library of 501 compounds. Moreover, our method retrieves individual compound concentrations with at least semiquantitative accuracy for artificial mixtures with up to 34 compounds. A software implementation of the minimum cost flow method is available on GitHub (https://github.com/GeoMetabolomics-ICBM/mcfNMR).
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