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An optimized band-target entropy minimization for mass spectral reconstruction of severely co-eluting and trace-level components

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Abstract

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.

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Acknowledgments

We would like to thank Dr. Ni Wangdong for providing valuable insights on how to draft the manuscript.

Author information

Author notes

  1. Chun Kiang Chua and Bo Lu contributed equally to this work.

Authors and Affiliations

  1. Chemopower Technology Pte. Ltd., 20 Science Park Road, #02-25 Teletech Park, Singapore, 117674, Singapore

    Chun Kiang Chua, Yunbo Lv & Ai Di Thng

  2. State Key Laboratory for Enzyme Technology, National Engineering Research Center for Non-food Biorefinery, Guangxi Key Laboratory of Biorefinery, Guangxi Academy of Sciences, 98 Daling Road, Nanning, 530007, Guangxi, China

    Bo Lu & Hua Jun Zhang

  3. Guangxi Botanical Garden of Medicinal Plants, Nanning, 530023, Guangxi Zhuang Autonomous Region, China

    Xiao Yu Gu

  4. National University of Singapore Suzhou Research Institute, No. 377 Linquan Street, Level 2, Block 3, Public Academy, Dushu Lake Science and Education Innovation District, SIP, Suzhou, 215123, Jiangsu, China

    Hua Jun Zhang

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  1. Chun Kiang Chua
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  2. Bo Lu
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Correspondence to Hua Jun Zhang.

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Chua, C.K., Lu, B., Lv, Y. et al. An optimized band-target entropy minimization for mass spectral reconstruction of severely co-eluting and trace-level components. Anal Bioanal Chem 410, 6549–6560 (2018). https://doi.org/10.1007/s00216-018-1260-y

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  • DOI: https://doi.org/10.1007/s00216-018-1260-y

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