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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 11
BKCSDE 30(11)
November 20, 2009 

Optimized Automatic Noise Level Calculations for Broadband FT-ICR Mass Spectra of Petroleum Give More Reliable and Faster Peak Picking Results
Manhoi Hur, Han Bin Oh, Sunghwan Kim*
FT-MS, 1/f noise, Baseline shift, Automated peak picking, Noise level calculation
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.
2665 - 2668
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