One Step Forward for Reducing False Positive and False Negative Compound Identifications from Mass Spectrometry Metabolomics Data: New Algorithms for Constructing Extracted Ion Chromatograms and Detecting Chromatographic Peaks
False positive and false negative peaks detected from extracted ion chromatograms (EIC) are an urgent problem with existing software packages that preprocess untargeted liquid or gas chromatography–mass spectrometry metabolomics data because they can translate downstream into spurious or missing com...
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| Published in | Analytical chemistry (Washington) Vol. 89; no. 17; pp. 8696 - 8703 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Chemical Society
05.09.2017
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0003-2700 1520-6882 1520-6882 |
| DOI | 10.1021/acs.analchem.7b00947 |
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| Abstract | False positive and false negative peaks detected from extracted ion chromatograms (EIC) are an urgent problem with existing software packages that preprocess untargeted liquid or gas chromatography–mass spectrometry metabolomics data because they can translate downstream into spurious or missing compound identifications. We have developed new algorithms that carry out the sequential construction of EICs and detection of EIC peaks. We compare the new algorithms to two popular software packages XCMS and MZmine 2 and present evidence that these new algorithms detect significantly fewer false positives. Regarding the detection of compounds known to be present in the data, the new algorithms perform at least as well as XCMS and MZmine 2. Furthermore, we present evidence that mass tolerance in m/z should be favored rather than mass tolerance in ppm in the process of constructing EICs. The mass tolerance parameter plays a critical role in the EIC construction process and can have immense impact on the detection of EIC peaks. |
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| AbstractList | False positive and false negative peaks detected from extracted ion chromatograms (EIC) are an urgent problem with existing software packages that preprocess untargeted liquid or gas chromatography–mass spectrometry metabolomics data because they can translate downstream into spurious or missing compound identifications. We have developed new algorithms that carry out the sequential construction of EICs and detection of EIC peaks. We compare the new algorithms to two popular software packages XCMS and MZmine 2 and present evidence that these new algorithms detect significantly fewer false positives. Regarding the detection of compounds known to be present in the data, the new algorithms perform at least as well as XCMS and MZmine 2. Furthermore, we present evidence that mass tolerance in m/z should be favored rather than mass tolerance in ppm in the process of constructing EICs. The mass tolerance parameter plays a critical role in the EIC construction process and can have immense impact on the detection of EIC peaks. False positive and false negative peaks detected from extracted ion chromatograms (EIC) are an urgent problem with existing software packages that preprocess untargeted liquid or gas chromatography-mass spectrometry metabolomics data because they can translate downstream into spurious or missing compound identifications. We have developed new algorithms that carry out the sequential construction of EICs and detection of EIC peaks. We compare the new algorithms to two popular software packages XCMS and MZmine 2 and present evidence that these new algorithms detect significantly fewer false positives. Regarding the detection of compounds known to be present in the data, the new algorithms perform at least as well as XCMS and MZmine 2. Furthermore, we present evidence that mass tolerance in m/z should be favored rather than mass tolerance in ppm in the process of constructing EICs. The mass tolerance parameter plays a critical role in the EIC construction process and can have immense impact on the detection of EIC peaks.False positive and false negative peaks detected from extracted ion chromatograms (EIC) are an urgent problem with existing software packages that preprocess untargeted liquid or gas chromatography-mass spectrometry metabolomics data because they can translate downstream into spurious or missing compound identifications. We have developed new algorithms that carry out the sequential construction of EICs and detection of EIC peaks. We compare the new algorithms to two popular software packages XCMS and MZmine 2 and present evidence that these new algorithms detect significantly fewer false positives. Regarding the detection of compounds known to be present in the data, the new algorithms perform at least as well as XCMS and MZmine 2. Furthermore, we present evidence that mass tolerance in m/z should be favored rather than mass tolerance in ppm in the process of constructing EICs. The mass tolerance parameter plays a critical role in the EIC construction process and can have immense impact on the detection of EIC peaks. |
| Author | Myers, Owen D Sumner, Susan J Barnes, Stephen Du, Xiuxia Li, Shuzhao |
| AuthorAffiliation | University of North Carolina at Chapel Hill University of North Carolina at Charlotte University of Alabama at Birmingham |
| AuthorAffiliation_xml | – name: University of Alabama at Birmingham – name: University of North Carolina at Chapel Hill – name: University of North Carolina at Charlotte |
| Author_xml | – sequence: 1 givenname: Owen D surname: Myers fullname: Myers, Owen D organization: University of North Carolina at Charlotte – sequence: 2 givenname: Susan J surname: Sumner fullname: Sumner, Susan J organization: University of North Carolina at Chapel Hill – sequence: 3 givenname: Shuzhao surname: Li fullname: Li, Shuzhao – sequence: 4 givenname: Stephen surname: Barnes fullname: Barnes, Stephen organization: University of Alabama at Birmingham – sequence: 5 givenname: Xiuxia orcidid: 0000-0002-3468-9585 surname: Du fullname: Du, Xiuxia email: xiuxia.du@uncc.edu organization: University of North Carolina at Charlotte |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/28752754$$D View this record in MEDLINE/PubMed |
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| Cites_doi | 10.1002/0471142727.mb3004s114 10.1021/pr301053d 10.1002/elps.200800096 10.1186/1471-2105-9-504 10.1093/bioinformatics/btl355 10.1038/nprot.2011.335 10.1093/bioinformatics/btn323 10.1021/acs.analchem.6b02222 10.1021/ac051437y 10.1186/1471-2105-11-559 10.1039/B906712B 10.1074/mcp.M113.031278 10.1038/nmeth.3959 10.1021/ac300698c 10.1016/j.chroma.2014.06.100 10.1007/978-1-61779-594-7_15 10.1021/ac2017025 10.1021/ac300898h 10.1016/j.chroma.2014.11.050 10.1093/bioinformatics/btk039 10.1186/1471-2105-7-530 10.1021/pr1007703 10.1186/1471-2105-11-395 10.1021/ac900036d 10.1093/bioinformatics/btp291 10.1093/bioinformatics/btu430 10.1016/j.toxrep.2015.11.009 10.1186/1471-2105-9-163 10.1002/mas.21449 10.1007/s11306-009-0168-0 10.1007/s11306-011-0369-1 |
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| Snippet | False positive and false negative peaks detected from extracted ion chromatograms (EIC) are an urgent problem with existing software packages that preprocess... |
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| SubjectTerms | Algorithms Analytical chemistry Chemistry Chromatography Comparative analysis Computer programs computer software Gas chromatography gas chromatography-mass spectrometry Mass spectrometry Mass spectroscopy Metabolomics Software Software packages Spectroscopy |
| Title | One Step Forward for Reducing False Positive and False Negative Compound Identifications from Mass Spectrometry Metabolomics Data: New Algorithms for Constructing Extracted Ion Chromatograms and Detecting Chromatographic Peaks |
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