Details zur Publikation

Referenztyp Zeitschriften
DOI / URL Link
Titel (primär) Optimization of LC-Orbitrap-HRMS acquisition and MZmine 2 data processing for nontarget screening of environmental samples using design of experiments
Autor Hu, M.; Krauss, M.; Brack, W.; Schulze, T.;
Journal / Serie Analytical and Bioanalytical Chemistry
Erscheinungsjahr 2016
Department WANA;
Band/Volume 408
Heft 28
Sprache englisch;
POF III (gesamt) T32;
Keywords LTQ Orbitrap; Design of experiments; Environmental chemistry; MZmine 2LC-HRMS; Cycle time
UFZ Querschnittsthemen RU2;
Abstract Liquid chromatography–high resolution mass spectrometry (LC-HRMS) is a well-established technique for nontarget screening of contaminants in complex environmental samples. Automatic peak detection is essential, but its performance has only rarely been assessed and optimized so far. With the aim to fill this gap, we used pristine water extracts spiked with 78 contaminants as a test case to evaluate and optimize chromatogram and spectral data processing. To assess whether data acquisition strategies have a significant impact on peak detection, three values of MS cycle time (CT) of an LTQ Orbitrap instrument were tested. Furthermore, the key parameter settings of the data processing software MZmine 2 were optimized to detect the maximum number of target peaks from the samples by the design of experiments (DoE) approach and compared to a manual evaluation. The results indicate that short CT significantly improves the quality of automatic peak detection, which means that full scan acquisition without additional MS2 experiments is suggested for nontarget screening. MZmine 2 detected 75–100 % of the peaks compared to manual peak detection at an intensity level of 105 in a validation dataset on both spiked and real water samples under optimal parameter settings. Finally, we provide an optimization workflow of MZmine 2 for LC-HRMS data processing that is applicable for environmental samples for nontarget screening. The results also show that the DoE approach is useful and effort-saving for optimizing data processing parameters.
ID 17913
dauerhafte UFZ-Verlinkung https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=17913
Hu, M., Krauss, M., Brack, W., Schulze, T. (2016):
Optimization of LC-Orbitrap-HRMS acquisition and MZmine 2 data processing for nontarget screening of environmental samples using design of experiments
Anal. Bioanal. Chem. 408 (28), 7905 - 7915