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Strategy for optimi...
Strategy for optimizing LC-MS data processing in Metabolomics : A design of experiments approach
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- Eliasson, Mattias (författare)
- Umeå universitet,Kemiska institutionen,Computat Life Sci Cluster, CLiC
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- Rännar, Stefan (författare)
- Umeå universitet,Kemiska institutionen,Computat Life Sci Cluster, CLiC
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- Madsen, Rasmus (författare)
- Umeå universitet,Kemiska institutionen,Computat Life Sci Cluster, CLiC
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- Donten, Magdalena A (författare)
- Umeå universitet,Kemiska institutionen,Computat Life Sci Cluster, CLiC and AcureOm AB, S-90736 Umeå, Sweden,Umeå University
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- Marsden-Edwards, Emma (författare)
- Waters Corp, Milford, MA 01757 USA
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- Moritz, Thomas (författare)
- Swedish University of Agricultural Sciences,Sveriges lantbruksuniversitet,Institutionen för skoglig genetik och växtfysiologi,Department of Forest Genetics and Plant Physiology,Umeå Plant Science Centre, Department of Forest Genetics and Plant Physiology, Swedish University of Agricultural Sciences, SE-90183, Umeå, Sweden
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- Shockcor, John P (författare)
- Waters Corp, Milford, MA 01757 USA
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- Johansson, Erik (författare)
- Umetr AB, Umeå, Sweden
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- Trygg, Johan (författare)
- Umeå universitet,Kemiska institutionen,Computational Life Science Cluster (CLiC)
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(creator_code:org_t)
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- 2012-07-26
- 2012
- Engelska.
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Ingår i: Analytical Chemistry. - : American Chemical Society (ACS). - 0003-2700 .- 1520-6882. ; 84:15, s. 6869-6876
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://res.slu.se/i...
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Abstract
Ämnesord
Stäng
- A strategy for optimizing LC-MS metabolomics data processing is proposed. We applied this strategy on the XCMS open source package written in R on both human and plant biology data. The strategy is a sequential design of experiments (DoE) based on a dilution series from a pooled sample and a measure of correlation between diluted concentrations and integrated peak areas. The reliability index metric, used to define peak quality, simultaneously favors reliable peaks and disfavors unreliable peaks using a weighted ratio between peaks with high and low response linearity. DoE optimization resulted in the case studies in more than 57% improvement in the reliability index compared to the use of the default settings. The proposed strategy can be applied to any other data processing software involving parameters to be tuned, e.g., MZmine 2. It can also be fully automated and used as a module in a complete metabolomics data processing pipeline.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Analytisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Analytical Chemistry (hsv//eng)
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