Skip to main content
SpringerLink
Log in

Comparisons of Five Algorithms for Chromatogram Alignment

  • Original
  • Published:
Chromatographia Aims and scope Submit manuscript

Abstract

In this study, five frequently used warping algorithms [correlation optimized warping (COW), recursive alignment by fast Fourier transform (RAFFT), dynamic time warping, variable penalty dynamic warping, and parametric time warping (PTW)] are compared for their ability to align chromatograms with retention time shifts. Five datasets consisting of chromatograms of herbal medicines analyzed by high-performance liquid chromatography (HPLC) (Kudzuvine Root, White Paeony Root, Rehmannia Root, Ligusticum wallichii, Scutellaria baicalensis) are chosen to test these five alignment algorithms. The comparison shows all those five methods have misalignments with different degrees, but the correlations of the aligned data sets are all improved, especially for the data sets that are aligned by segment-wise: COW and RAFFT. After the comprehensive comparison, RAFFT wins the highest score, and then COW follows, whereas PTW is not preferable to align HPLC.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

References

  1. Clifford D, Stone G, Montoliu I, Rezzi S, Guy P, Martin Fo P, Bruce S, Kochhar S (2009) Anal Chem 81:1000–1007

    Article  CAS  Google Scholar 

  2. Eilers PHC (2003) Anal Chem 76:404–411

    Article  Google Scholar 

  3. Ramaker H-J, van Sprang ENM, Westerhuis JA, Smilde AK (2003) Anal Chim Acta 498:133–153

    Article  CAS  Google Scholar 

  4. Tomasi G, van den Berg F, Andersson C (2004) J Chemom 18:231–241

    Article  CAS  Google Scholar 

  5. Wong JWH, Durante C, Cartwright HM (2005) Anal Chem 77:5655–5661

    Article  CAS  Google Scholar 

  6. Nielsen N-PV, Carstensen JM, Smedsgaard J (1998) J Chromatogr A 805:17–35

    Article  CAS  Google Scholar 

  7. Savorani F, Tomasi G, Engelsen SB (2010) J Magn Reson 202:190–202

    Article  CAS  Google Scholar 

  8. Sakoe H, Chiba S (1978) IEEE Transactions on Acoustics, Speech and Signal Processing 26:43–49

    Google Scholar 

  9. Salvador S, Chan P (2007) Intell Data Anal 11:561–580

    Google Scholar 

  10. Yao W, Yin X, Hu Y (2007) J Chromatogr A 1160:254–262

    Article  CAS  Google Scholar 

  11. He QP, Jin W (2010) Comparison of a new spectrum alignment algorithm with other methods. In: American Control Conference (ACC), 2010, pp 1260–1265

  12. Forshed J, Schuppe-Koistinen I, Jacobsson SP (2003) Anal Chim Acta 487:189–199

    Article  CAS  Google Scholar 

  13. Zhang Z-M, Liang Y-Z, Lu H-M, Tan B–B, Xu X-N, Ferro M (2012) J Chromatogr A 1223:93–106

    Article  CAS  Google Scholar 

  14. Zhang Z-M, Chen S, Liang Y-Z (2011) Talanta 83:1108–1117

    Article  CAS  Google Scholar 

  15. Pravdova V, Walczak B, Massart DL (2002) Anal Chim Acta 456:77–92

    Article  CAS  Google Scholar 

  16. van Nederkassel AM, Daszykowski M, Eilers PHC, Heyden YV (2006) J Chromatogr A 1118:199–210

    Article  Google Scholar 

  17. Giskeødegård GF, Bloemberg TG, Postma G, Sitter B, Tessem M-B, Gribbestad IS, Bathen TF, Buydens LMC (2010) Anal Chim Acta 683:1–11

    Article  Google Scholar 

  18. Struck W, Wiczling P, Waszczuk-Jankowska M, Kaliszan R, Markuszewski MJ (2012) J Chromatogr A 1256:150–159

    Article  CAS  Google Scholar 

  19. MacKinnon N, Ge W, Khan AP, Somashekar BS, Tripathi P, Siddiqui J, Wei JT, Chinnaiyan AM, Rajendiran TM, Ramamoorthy A (2012) Anal Chem 84:5372–5379

    Article  CAS  Google Scholar 

  20. Forshed J, Torgrip RJO, Åberg KM, Karlberg B, Lindberg J, Jacobsson SP (2005) J Pharm Biomed Anal 38:824–832

    Article  CAS  Google Scholar 

  21. Héberger K (2010) TrAC Trends Anal Chem 29:101–109

    Article  Google Scholar 

  22. Héberger K, Kollár-Hunek K (2011) J Chemom 25:151–158

    Article  Google Scholar 

  23. Zheng Y-B, Zhang Z-M, Liang Y-Z, Zhan D-J, Huang J-H, Yun Y-H, Xie H-L (2013) J Chromatogr A 1286:175–182

    Article  CAS  Google Scholar 

  24. Li Z, Wang J–J, Huang J, Zhang Z-M, Lu H-M, Zheng Y-B, Zhan D-J, Liang Y-Z (2013) J Sep Sci 36:1677–1684

    Article  CAS  Google Scholar 

  25. Skov T, van den Berg F, Tomasi G, Bro R (2006) J Chemom 20:484–497

    Article  CAS  Google Scholar 

  26. van Nederkassel AM, Xu CJ, Lancelin P, Sarraf M, MacKenzie DA, Walton NJ, Bensaid F, Lees M, Martin GJ, Desmurs JR, Massart DL, Smeyers-Verbeke J, Vander Heyden Y (2006) J Chromatogr A 1120:291–298

    Article  Google Scholar 

  27. Zhang D, Huang X, Regnier FE, Zhang M (2008) Anal Chem 80:2664–2671

    Article  CAS  Google Scholar 

  28. Suits F, Lepre J, Du P, Bischoff R, Horvatovich P (2008) Anal Chem 80:3095–3104

    Article  CAS  Google Scholar 

  29. Bergland GD (1969) IEEE Spect 6:41–52

    Article  Google Scholar 

  30. Welch P (1967) IEEE Transactions on Audio and Electroacoustics 15:70–73

    Google Scholar 

  31. Keogh EJ, Pazzani MJ (2000) Scaling up dynamic time warping for data mining applications. In: Proceedings of the sixth ACM SIGKDD international conference on Knowledge discovery and data mining ACM, Boston, Massachusetts, USA, pp 285–289

  32. Kongming Wang TG (1997) Ann Stat 25:1251–1276

    Article  Google Scholar 

  33. Clifford D, Stone G (2010) J Stat Softw 47. http://www.cran.r-project.org/web/

  34. Bloemberg TG, Gerretzen J, Wouters HJP, Gloerich J, van Dael M, Wessels HJCT, van den Heuvel LP, Eilers PHC, Buydens LMC, Wehrens R (2010) Chemom Intell Lab Syst 104:65–74. http://www.cran.r-project.org/web/packages/ptw/index.html

    Google Scholar 

  35. Nelder JA, Mead R (1965) Comput J 7:308–313. doi:10.1093/comjnl.7.4.308

    Article  Google Scholar 

  36. Skov FvdB T, Tomasi G, Bro R (2006) J Chemometr 20:484

Download references

Acknowledgments

This work is financially supported by the National Nature Foundation Committee of P. R. China (grants nos. 21275164, 11271374 and 21075138). The studies meet with the approval of the university’s review board. We are grateful to Peishan Xie for providing the datasets.

Author information

Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Research Center of Modernization of Chinese Medicines, Central South University, Changsha, 410083, People’s Republic of China

    Wei Jiang, Zhi-Min Zhang, YongHuan Yun, De-Jian Zhan, Yi-Bao Zheng & Yi-Zeng Liang

  2. Shanghai Tobacco Group Co., Ltd, Shanghai, People’s Republic of China

    Zhen Yu Yang & Ling Yu

Authors
  1. Wei Jiang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Zhi-Min Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. YongHuan Yun
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. De-Jian Zhan
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Yi-Bao Zheng
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Yi-Zeng Liang
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Zhen Yu Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Ling Yu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Yi-Zeng Liang.

Appendix

Appendix

See Appendix Table 4.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Jiang, W., Zhang, ZM., Yun, Y. et al. Comparisons of Five Algorithms for Chromatogram Alignment. Chromatographia 76, 1067–1078 (2013). https://doi.org/10.1007/s10337-013-2513-8

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10337-013-2513-8

Keywords

Search

Navigation