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Open Chemistry

formerly Central European Journal of Chemistry

IMPACT FACTOR 2017: 1.425
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Volume 13, Issue 1


Volume 13 (2015)

Optimization of Data Acquisition and Sample Preparation Methods for LC-MS Urine Metabolomic Analysis

Robert Skibiński
  • Corresponding author
  • Department of Medicinal Chemistry, Pharmaceutical Faculty, Medical University of Lublin, Jaczewskiego 4, 20-090 Lublin, Poland
  • Email
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Łukasz Komsta
  • Department of Medicinal Chemistry, Pharmaceutical Faculty, Medical University of Lublin, Jaczewskiego 4, 20-090 Lublin, Poland
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2015-02-06 | DOI: https://doi.org/10.1515/chem-2015-0096


Nowadays, chromatographic methods coupled with mass spectrometry are the most commonly used tools in metabolomics studies. These methods are currently being developed and various techniques and strategies are proposed for the profiling analysis of biological samples. However, the most important thing used to maximize the number of entities in the recorded profiles is the optimization of sample preparation procedure and the data acquisition method. Therefore, ultra high performance liquid chromatography coupled with accurate quadrupoletime- of-flight (Q-TOF) mass spectrometry was used for the comparison of urine metabolomic profiles obtained by the use of various spectral data acquisition methods. The most often used method of registration of metabolomics data acquisition – TOF (MS) was compared with the fast polarity switching MS and auto MS/MS methods with the use of multivariate chemometric analysis (PCA). In all the cases both ionization mode (positive and negative) were studied and the number of the identified compounds was compared. Additionally, various urine sample preparation procedures were tested and it was found that the addition of organic solvents to the sample noticeably reduces the number of entities in the registered profiles. It was also noticed that the auto MS/MS method is the least efficient way to register metabolomic profiles.

Graphical Abstract

Keywords : UHPLC; Q-TOF; MS/MS; fast polarity switching; metabolomics


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About the article

Received: 2014-10-01

Accepted: 2015-01-01

Published Online: 2015-02-06

Citation Information: Open Chemistry, Volume 13, Issue 1, ISSN (Online) 2391-5420, DOI: https://doi.org/10.1515/chem-2015-0096.

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© 2015 Robert Skibiński, Łukasz Komsta. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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