Chinese Journal of Lasers, Volume. 45, Issue 12, 1211001(2018)

Baseline Correction for Raman Spectra Based on Locally Symmetric Reweighted Penalized Least Squares

Heng Zhao1、*, Yuxin Chen2, Xiaoding Xu1, and Bo Hu1
Author Affiliations
  • 1 School of Life Science and Technology, Xidian University, Xi'an, Shaanxi 710126, China
  • 2 School of Telecommunications Engineering, Xidian University, Xi'an, Shaanxi 710071, China
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    Figures & Tables(11)
    Schematic of softsign weighting function
    Flow chart of LSRPLS baseline correction algorithm
    Simulated Raman spectra with different types of baselines (signal to noise ratio of 15). (a) Linear baseline; (b) sinusoidal baseline; (c) Gaussian baseline; (d) exponential baseline
    Spectrum correction results with combination baseline. (a) Root-mean-square error for various λ when signal to noise ratio is 15; (b) Raman spectra before and after baseline correction when signal to noise ratio is 15; (c) Raman spectra before and after baseline correction when signal to noise ratio is 20; (d) Raman spectra before and after baseline correction when signal to noise ratio is 30
    Experimental results of simulated Raman spectra. (a) Estimated error curves for linear baseline; (b) estimated error curves for sinusoidal baseline; (c) estimated error curves for Gaussian baseline; (d) estimated error curves for exponential baseline; (e) vertically enlarged error curves for Gaussian baseline; (f) vertically enlarged error curves for exponential baseline
    SERS spectra estimated baselines and correction results of R6G. (a) Original R6G Raman spectrum and estimated baselines with different correction algorithms; (b) baseline correction result using LSRPLS algorithm
    SERS spectra of two samples before and after baseline correction. (a) Original spectra of 4-MBA; (b) corrected spectra of 4-MBA; (c) original spectra of 4-MPY; (d) corrected spectra of 4-MPY
    Plots of PCA scores for Raman spectra of two samples. (a) PCA score of original Raman spectra; (b) PCA score of baseline corrected spectra
    • Table 1. Comparison of peak heights before and after simulated spectrum baseline correction

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      Table 1. Comparison of peak heights before and after simulated spectrum baseline correction

      Baseline functionIndexPeak number
      12345
      LinearEstimated PH211.54309.38187.50157.72223.91
      Peak error-0.95-4.26-2.058.21-1.03
      SinusoidalEstimated PH209.27307.16180.15163.47221.13
      Peak error1.32-2.045.302.471.76
      GaussianEstimated PH203.33295.17186.00160.90210.04
      Peak error7.269.95-0.555.0412.84
      ExponentialEstimated PH194.16300.85184.19160.89211.38
      Peak error16.434.261.255.0511.50
      CombinationEstimated PH202.81303.99185.23158.39209.92
      Peak error7.781.120.217.5412.97
      Actual PH210.59305.12185.45165.94222.88
    • Table 2. Mean root-mean-square error using different baseline correction methods

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      Table 2. Mean root-mean-square error using different baseline correction methods

      MethodMean root-mean-square error
      LinearSinusoidalGaussianExponentialCombination
      AdaptMinmax13.663412.712667.944231.200360.9522
      ModPoly15.473515.324815.590915.230415.4193
      AsLS13.409113.404513.439314.663714.4587
      airPLS5.16727.81648.851814.186710.9666
      MPLS7.55538.24728.329721.236914.6842
      LSRPLS2.68083.66507.093310.992811.2270
    • Table 3. Classification results for 4-MBA and 4-MPY by PCA-LDA

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      Table 3. Classification results for 4-MBA and 4-MPY by PCA-LDA

      True classCross-validationTest
      4-MBA4-MPY4-MBA4-MPY
      Assigned class4-MBA228164
      4-MPY624119
      Raw spectrumSensitivity /%73808095
      Specificity /%80739580
      RCC /%7788
      Assigned class4-MBA3020
      4-MPY3020
      PretreatmentSensitivity /%100100100100
      Specificity /%100100100100
      RCC /%100100
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    Heng Zhao, Yuxin Chen, Xiaoding Xu, Bo Hu. Baseline Correction for Raman Spectra Based on Locally Symmetric Reweighted Penalized Least Squares[J]. Chinese Journal of Lasers, 2018, 45(12): 1211001

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    Paper Information

    Category: spectroscopy

    Received: Jun. 7, 2018

    Accepted: Aug. 10, 2018

    Published Online: May. 9, 2019

    The Author Email:

    DOI:10.3788/CJL201845.1211001

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