Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Optimized Automatic Noise Level Calculations for Broadband FT-ICR Mass Spectra of Petroleum Give More Reliable and Faster Peak Picking Results

  • Published : 2009.11.20
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Abstract

A new algorithm for determining noise level is proposed for more reliability in interpreting spectral data for complex Fourier transform ion cyclotron resonance (FTICR) mass spectra of petroleum. In the new algorithm, a moving window with a fixed number of data points was adopted, instead of a fixed m/z width. In the analysis of petroleum, it was found that a moving window of 50,000 or more data points was optimal. This optimized automated peak picking performed well even with frequency-dependant noise in the mass spectrum. Additionally, this fast, automated peak picking algorithm was suitable for the analysis of a large set of samples.

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References

  1. Dettmer, K.; Aronov, P. A.; Hammock, B. D. Mass Spec. Rev. 2007, 26, 51-78 https://doi.org/10.1002/mas.20108
  2. Wu, Z.; Rodgers, R. P.; Marshall, A. G. J. Agric. Food Chem. 2004, 52, 5322-5328 https://doi.org/10.1021/jf049596q
  3. Cooper, H. J.; Marshall, A. G. J. Agric. Food Chem. 2001, 49, 5710-5718 https://doi.org/10.1021/jf0108516
  4. Wu, Z.; Hendrickson, C. L.; Rodgers, R. P.; Marshall, A. G. Anal. Chem. 2002, 74, 1879-1883 https://doi.org/10.1021/ac011071z
  5. Wu, Z.; Rodgers, R. P.; Marshall, A. G. Energy & Fuels 2004, 18, 1424-1428 https://doi.org/10.1021/ef049933x
  6. Kim, S.; Kaplan, L. A.; Hatcher, P. G. Limnol. Oceanogr. 2006, 51, 1054-1063 https://doi.org/10.4319/lo.2006.51.2.1054
  7. Kim, S.; Kramer, R. W.; Hatcher, P. G. Anal. Chem. 2003, 75, 5336-5344 https://doi.org/10.1021/ac034415p
  8. Marshall, A. G.; Rodgers, R. P. Acc. Chem. Res. 2004, 37, 53-59 https://doi.org/10.1021/ar020177t
  9. Marshall, A. G.; Rodgers, R. P. PNAS 2008, 105, 18090-18095 https://doi.org/10.1073/pnas.0805069105
  10. Horn, D. M.; Zubarev, R. A.; McLafferty, F. W. J. Am. Soc. Mass Spectrom. 2000, 11, 320-332 https://doi.org/10.1016/S1044-0305(99)00157-9
  11. Horn, D. M.; Zubarev, R. A.; McLafferty, F. W. PNAS 2000, 97, 10313-10317 https://doi.org/10.1073/pnas.97.19.10313
  12. Kaur, P.; O'Connor, P. B. J. Am. Soc. Mass Spectrom. 2006, 17, 459-468 https://doi.org/10.1016/j.jasms.2005.11.024
  13. Chen, L.; Yap, Y. L. J. Am. Soc. Mass Spectrom. 2008, 19, 46-54 https://doi.org/10.1016/j.jasms.2007.10.015
  14. Johnson, K. L.; Mason, C. J.; Muddiman, D. C.; Eckel, J. E. Anal. Chem. 2004, 76, 5097-5103 https://doi.org/10.1021/ac0497003
  15. McIlwain, S.; Page, D.; Huttlin, E. L.; Sussman, M. R. Bioinformatics 2007, 23, I328-I336 https://doi.org/10.1093/bioinformatics/btm198
  16. Park, K.; Yoon, J. Y.; Lee, S.; Paek, E.; Park, H.; Jung, H. J.; Lee, S. W. Anal. Chem. 2008, 80, 7294-7303 https://doi.org/10.1021/ac800913b
  17. Kim, S.; Rodgers, R. P.; Marshall, A. G. Int. J. Mass Spectrom. 2006, 251, 260-265 https://doi.org/10.1016/j.ijms.2006.02.001

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  25. Development and Application of a Software Tool for the Interpretation of Organic Mixtures' Spectra - Hydrogen Deuterium Exchange (STORM-HDX) to Interpret APPI HDX MS Spectra vol.35, pp.3, 2009, https://doi.org/10.5012/bkcs.2014.35.3.749
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