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. 2019 Oct 26;9(11):251. doi: 10.3390/metabo9110251

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© 2019 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Deconvolution of trigonelline (C₇H₇NO₂, monoisotopic mass 137.0477) MS2 spectra from AIF data at 30 eV. (A) Raw trigonelline AIF spectra contain multiple noise peaks (left column), compared with MS2 spectra deconvoluted by MS2Dec (right column), especially when lower amounts were injected. (B) MS2Dec and CorrDec yield similar MS2 spectra. (C) Comparison between CorrDec and DDA MS2 spectra acquired in house at 30 eV (MoNa ID: MoNA011431) confirms the solid MS2 deconvolution from the AIF data. Similarity reported as the dot product.