An objective comparison of pre-processing methods for enhancement of liquid chromatography–mass spectrometry data

Fredriksson, Mattias; Petersson, Patrik; Jörntén‐Karlsson, Magnus; Axelsson, Bengt; Bylund, Dan

doi:10.1016/j.chroma.2007.09.077

Cited by 25 publications

(20 citation statements)

References 22 publications

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“…As a consequence of this, the resulting total ion chromatograms do not exhibit a clear separation of the sample mixture. Even though great improvements have been made in the instrumentation, the output signals still contain a large portion of noise embedding the useful information together with false peaks and spikes [102]. Due to the above mentioned problems, the data interpretation can be much more time-consuming than the data acquisition and has become a bottleneck in LC-MS method development and analysis.…”

Section: Component Detection Algorithm (Coda)mentioning

confidence: 99%

Elucidation of triacylglycerols in cod liver oil by liquid chromatography electrospray tandem ion-trap mass spectrometry

Zeng

Araujo²,

Du³

et al. 2010

Talanta

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Though liquid chromatography electrospray tandem mass spectrometry (LC-ESI-MS(2)) has been widely used in the structural elucidation of triacylglycerols (TAG) in vegetable oils, its potentiality for the identification of TAG molecules in omega-3 rich oils remains unexplored till date. Hence, this article investigates the applicability of LC-ESI-MS(2) for the structural characterization of naturally occurring TAG in cod liver oil without the TAG fractionation during the sample preparation. A computational algorithm was developed to automatically interpret the mass spectra and elucidate the TAG structures respectively. The results were compared against the lipase benchmark method. A principal component analysis study revealed that it is possible to discriminate genuine from adulterated cod liver oil.

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Section: Component Detection Algorithm (Coda)mentioning

confidence: 99%

Elucidation of triacylglycerols in cod liver oil by liquid chromatography electrospray tandem ion-trap mass spectrometry

Zeng

Araujo²,

Du³

et al. 2010

Talanta

View full text Add to dashboard Cite

show abstract

“…Sources and handling of random background noise, either of electrical [26][27][28] or chemical nature [29], noise reduction through special software application [30], interferences introduced through degradation or metabolism of analytes/drugs during analysis [31,32], co-or post-translational protein modifications [33,34], background ion scrubbing via specific reactions with dimethylsulfide [35,36], or any analyte-specific interferences are also beyond the scope of this work. We would like to refer interested readers in the above-mentioned topics to the respective cited literature and the references therein.…”

Section: Introductionmentioning

confidence: 99%

Interferences and contaminants encountered in modern mass spectrometry

Keller

Sui

Young

et al. 2008

Analytica Chimica Acta

548

464

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“…However, there is often no significant improvements in S/N with the application of the above mentioned peak enhancement methods when non‐white noise is present, which is exactly the case in reality. As explained in the literature,35 since non‐white noise is not randomly distributed, some frequencies of noise can be enhanced so that the gain in S/N can be decreased. Furthermore, insufficient data points of a UPLC/TOFMS peak also contribute to the poor performance of the above algorithms.…”

Section: Resultsmentioning

confidence: 99%

Application of the stochastic resonance algorithm to the simultaneous quantitative determination of multiple weak peaks of ultra‐performance liquid chromatography coupled to time‐of‐flight mass spectrometry

Deng

Shang

Xiang

et al. 2011

Rapid Comm Mass Spectrometry

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The stochastic resonance algorithm (SRA) has been developed as a potential tool for amplifying and determining weak chromatographic peaks in recent years. However, the conventional SRA cannot be applied directly to ultra-performance liquid chromatography/time-of-flight mass spectrometry (UPLC/TOFMS). The obstacle lies in the fact that the narrow peaks generated by UPLC contain high-frequency components which fall beyond the restrictions of the theory of stochastic resonance. Although there already exists an algorithm that allows a high-frequency weak signal to be detected, the sampling frequency of TOFMS is not fast enough to meet the requirement of the algorithm. Another problem is the depression of the weak peak of the compound with low concentration or weak detection response, which prevents the simultaneous determination of multi-component UPLC/TOFMS peaks. In order to lower the frequencies of the peaks, an interpolation and re-scaling frequency stochastic resonance (IRSR) is proposed, which re-scales the peak frequencies via linear interpolating sample points numerically. The re-scaled UPLC/TOFMS peaks could then be amplified significantly. By introducing an external energy field upon the UPLC/TOFMS signals, the method of energy gain was developed to simultaneously amplify and determine weak peaks from multi-components. Subsequently, a multi-component stochastic resonance algorithm was constructed for the simultaneous quantitative determination of multiple weak UPLC/TOFMS peaks based on the two methods. The optimization of parameters was discussed in detail with simulated data sets, and the applicability of the algorithm was evaluated by quantitative analysis of three alkaloids in human plasma using UPLC/TOFMS. The new algorithm behaved well in the improvement of signal-to-noise (S/N) compared to several normally used peak enhancement methods, including the Savitzky-Golay filter, Whittaker-Eilers smoother and matched filtration.

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An objective comparison of pre-processing methods for enhancement of liquid chromatography–mass spectrometry data

Cited by 25 publications

References 22 publications

Elucidation of triacylglycerols in cod liver oil by liquid chromatography electrospray tandem ion-trap mass spectrometry

Elucidation of triacylglycerols in cod liver oil by liquid chromatography electrospray tandem ion-trap mass spectrometry

Interferences and contaminants encountered in modern mass spectrometry

Application of the stochastic resonance algorithm to the simultaneous quantitative determination of multiple weak peaks of ultra‐performance liquid chromatography coupled to time‐of‐flight mass spectrometry

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