An optimized band-target entropy minimization for mass spectral reconstruction of severely co-eluting and trace-level components
Gas chromatography-mass spectrometry (GC-MS) is a versatile analytical method but its data is usually complicated by the presence of severely co-eluting and trace-level components. In this work, we introduce an optimized band-target entropy minimization approach for the analysis of complex mass spectral data. This new approach enables an automated mass spectral analysis which does not require any user-dependent inputs. Moreover, the approach provides improved sensitivity and accuracy for mass spectral reconstruction of severely co-eluting and trace-level components. The accuracy of our approach is compared to the automatic mass spectral deconvolution and identification system (AMDIS) with two controlled mixtures and a sample of Eucalyptus essential oil. Our approach was able to putatively identify 130 compounds in Eucalyptus essential oil, which was 46% in excess of that identified by AMDIS. This new approach is expected to benefit GC-MS analysis of complex mixtures such as biological samples and essential oils, in which the data are often complicated by co-eluting and trace-level components.
KeywordsGas chromatography Mass spectrometry Entropy minimization Spectral deconvolution
We would like to thank Dr. Ni Wangdong for providing valuable insights on how to draft the manuscript.
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Conflict of interest
The authors declare that they do not have a conflict of interest.
- 4.Yang X, Zhang H, Liu Y, JW ZYC, Dong AJ, Zhao HT, et al. Multiresidue method for determination of 88 pesticides in berry fruits using solid-phase extraction and gas chromatography–mass spectrometry: determination of 88 pesticides in berries using SPE and GC–MS. Food Chem. 2011;127(2):855–65.CrossRefGoogle Scholar
- 35.Guo LF, Kooli F, Garland M. A general method for the recovery of pure powder XRD patterns from complex mixtures using no a priori information: application of band-target entropy minimization (BTEM) to materials characterization of inorganic mixtures. Anal Chim Acta. 2004;517(1–2):229–36.CrossRefGoogle Scholar
- 37.National Pharmacopoeia Committee. Pharmacopoeia of the People's Republic of China. Beijing: Chemical Industry Press; 2005.Google Scholar