A novel strategy for extracted ion chromatogram extraction to improve peak detection in UPLC-HRMSElectronic supplementary information (ESI) available. See DOI: 10.1039/c8ay01850b
Extracted ion chromatogram (EIC) extraction is the primary and fundamental step in ultraperformance liquid chromatography-high resolution mass spectrometry (UPLC-HRMS). Unfortunately, research studies on this aspect are far from satisfactory for routine analysis. To address this problem, we provide...
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Main Authors | , , , , , , , , , , |
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Format | Journal Article |
Published |
01.11.2018
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Online Access | Get full text |
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Summary: | Extracted ion chromatogram (EIC) extraction is the primary and fundamental step in ultraperformance liquid chromatography-high resolution mass spectrometry (UPLC-HRMS). Unfortunately, research studies on this aspect are far from satisfactory for routine analysis. To address this problem, we provide AiCN-EIC, a novel adaptive ion-connecting network-based strategy for EIC extraction. In this strategy, ions are sorted on the basis of their
m
/
z
values and are then connected to form EIC clusters in accordance with their
m
/
z
differences. An EIC cluster is constructed by placing ions at the corresponding positions of a cluster in accordance with their scan numbers. A multiscale Gaussian smoothing-based peak detection strategy is introduced after bad EICs are removed. We use two datasets to evaluate the performance of AiCN-EIC. The results indicate that AiCN-EIC can efficiently extract EICs from the results of UPLC-HRMS while exhibiting the advantages of insensitivity to
m
/
z
tolerance and threshold value in data acquisition. Quantitative results confirm that the performance of our developed strategy is comparable with that of several state-of-the-art methods. AiCN-EIC has been added into the recently developed Matlab GUI toolbox for UPLC-HRMS-based metabolomics, which can be obtained from
http://software.tobaccodb.org/software/aicneic
.
Extracted ion chromatogram (EIC) extraction is the primary and fundamental step in ultraperformance liquid chromatography-high resolution mass spectrometry (UPLC-HRMS). |
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Bibliography: | 10.1039/c8ay01850b Electronic supplementary information (ESI) available. See DOI |
ISSN: | 1759-9660 1759-9679 |
DOI: | 10.1039/c8ay01850b |