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The co-feature rati...
The co-feature ratio, a novel method for the measurement of chromatographic and signal selectivity in LC-MS-based metabolomics.
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- Elmsjö, Albert (författare)
- Uppsala universitet,Avdelningen för analytisk farmaceutisk kemi
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- Haglöf, Jakob (författare)
- Uppsala universitet,Avdelningen för analytisk farmaceutisk kemi
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- Engskog, Mikael K. R. (författare)
- Uppsala universitet,Avdelningen för analytisk farmaceutisk kemi
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- Nestor, Marika (författare)
- Uppsala universitet,Medicinsk strålningsvetenskap
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- Arvidsson, Torbjörn (författare)
- Uppsala universitet,Avdelningen för analytisk farmaceutisk kemi,Med Prod Agcy, Uppsala, Sweden
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- Pettersson, Curt (författare)
- Uppsala universitet,Avdelningen för analytisk farmaceutisk kemi
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(creator_code:org_t)
- Elsevier BV, 2017
- 2017
- Engelska.
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Ingår i: Analytica Chimica Acta. - : Elsevier BV. - 0003-2670 .- 1873-4324. ; 956, s. 40-47
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Evaluation of analytical procedures, especially in regards to measuring chromatographic and signal selectivity, is highly challenging in untargeted metabolomics. The aim of this study was to suggest a new straightforward approach for a systematic examination of chromatographic and signal selectivity in LC-MS-based metabolomics. By calculating the ratio between each feature and its co-eluting features (the co-features), a measurement of the chromatographic selectivity (i.e. extent of co-elution) as well as the signal selectivity (e.g. amount of adduct formation) of each feature could be acquired, the co-feature ratio. This approach was used to examine possible differences in chromatographic and signal selectivity present in samples exposed to three different sample preparation procedures. The capability of the co-feature ratio was evaluated both in a classical targeted setting using isotope labelled standards as well as without standards in an untargeted setting. For the targeted analysis, several metabolites showed a skewed quantitative signal due to poor chromatographic selectivity and/or poor signal selectivity. Moreover, evaluation of the untargeted approach through multivariate analysis of the co-feature ratios demonstrated the possibility to screen for metabolites displaying poor chromatographic and/or signal selectivity characteristics. We conclude that the co-feature ratio can be a useful tool in the development and evaluation of analytical procedures in LC-MS-based metabolomics investigations. Increased selectivity through proper choice of analytical procedures may decrease the false positive and false negative discovery rate and thereby increase the validity of any metabolomic investigation.
Ämnesord
- NATURVETENSKAP -- Kemi -- Analytisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Analytical Chemistry (hsv//eng)
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmaceutiska vetenskaper (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmaceutical Sciences (hsv//eng)
Nyckelord
- Analytical Pharmaceutical Chemistry
- Analytisk farmaceutisk kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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