Analytical and Bioanalytical Chemistry

, Volume 411, Issue 12, pp 2481–2485 | Cite as

Application of bioinformatics to spectral analysis: soil organic carbon structure distinguished by X-ray photoelectron spectroscopy

  • Tongyan Yao
  • Ruirui ChenEmail author
  • Youzhi Feng
  • Xiangui Lin


Spectroscopy, a powerful tool for analyzing material structure and composition, often encounters difficulties when investigating complex systems, such as soil and water. Here, it is hypothesized that bioinformatic methods based on the definition of the operational taxonomic unit can be applied to spectral analysis and to improve the resolving power of spectroscopic approaches. To test this hypothesis, we investigated SOC structure in response to three fertilization regimes using X-ray photoelectron spectroscopy (XPS). The operational taxonomic unit in spectroscopy (OTUsp) was defined and then the Manhattan plots were performed. Our approach turned out to be successful in determining the discrimination of SOC structure, while the traditional peak fitting method of XPS spectra failed. The results were then validated by chemical extraction analysis. Spectral analysis based on OTUsp can supplement traditional spectral interpretation and enhance its usability for studying complex systems.

Graphical abstract


Spectral analysis OTUsp XPS Soil Bioinformatics 



The authors thank Mr. Zhiwen Jiang for his support in XPS and Ms. Xiaoting Wang for her support in lab work.

Funding information

This work was financially supported by the STS Network Initiative of Chinese Academy of Sciences (KFJ-STS-QYZD-020), Key Program of the Chinese Academy of Sciences (KFZD-SW-112-03-04), CAS Strategic Priority Research Program Grant (No. XDB15010103), and Research Program for Key Technologies of Sponge City Construction and Management in Guyuan City (Grant No. SCHM-2018).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

216_2019_1750_MOESM1_ESM.pdf (179 kb)
ESM 1 (PDF 178 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Tongyan Yao
    • 1
    • 2
  • Ruirui Chen
    • 1
    Email author
  • Youzhi Feng
    • 1
  • Xiangui Lin
    • 1
  1. 1.State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil ScienceChinese Academy of SciencesNanjingChina
  2. 2.University of Chinese Academy of SciencesBeijingChina

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