Two stage algorithm vs commonly used approaches for the suspect screening of complex environmental samples analyzed via liquid chromatography high resolution time of flight mass spectroscopy: a test study

Samanipour, Saer, Baz-Lomba, Jose A, Alygizakis, Nikiforos A., Reid, Malcolm J., Thomaidis, Nikolaos S. and Thomas, Kevin V. (2017) Two stage algorithm vs commonly used approaches for the suspect screening of complex environmental samples analyzed via liquid chromatography high resolution time of flight mass spectroscopy: a test study. Journal of Chromatography A, 1501 68-78. doi:10.1016/j.chroma.2017.04.040


Author Samanipour, Saer
Baz-Lomba, Jose A
Alygizakis, Nikiforos A.
Reid, Malcolm J.
Thomaidis, Nikolaos S.
Thomas, Kevin V.
Title Two stage algorithm vs commonly used approaches for the suspect screening of complex environmental samples analyzed via liquid chromatography high resolution time of flight mass spectroscopy: a test study
Journal name Journal of Chromatography A   Check publisher's open access policy
ISSN 1873-3778
0021-9673
Publication date 2017-06-09
Year available 2017
Sub-type Article (original research)
DOI 10.1016/j.chroma.2017.04.040
Open Access Status Not yet assessed
Volume 1501
Start page 68
End page 78
Total pages 11
Place of publication Amsterdam, Netherlands
Publisher Elsevier BV
Language eng
Abstract LC–HR–QTOF–MS recently has become a commonly used approach for the analysis of complex samples. However, identification of small organic molecules in complex samples with the highest level of confidence is a challenging task. Here we report on the implementation of a two stage algorithm for LC–HR–QTOF–MS datasets. We compared the performances of the two stage algorithm, implemented via NIVA_MZ_Analyzer™, with two commonly used approaches (i.e. feature detection and XIC peak picking, implemented via UNIFI by Waters and TASQ by Bruker, respectively) for the suspect analysis of four influent wastewater samples. We first evaluated the cross platform compatibility of LC–HR–QTOF–MS datasets generated via instruments from two different manufacturers (i.e. Waters and Bruker). Our data showed that with an appropriate spectral weighting function the spectra recorded by the two tested instruments are comparable for our analytes. As a consequence, we were able to perform full spectral comparison between the data generated via the two studied instruments. Four extracts of wastewater influent were analyzed for 89 analytes, thus 356 detection cases. The analytes were divided into 158 detection cases of artificial suspect analytes (i.e. verified by target analysis) and 198 true suspects. The two stage algorithm resulted in a zero rate of false positive detection, based on the artificial suspect analytes while producing a rate of false negative detection of 0.12. For the conventional approaches, the rates of false positive detection varied between 0.06 for UNIFI and 0.15 for TASQ. The rates of false negative detection for these methods ranged between 0.07 for TASQ and 0.09 for UNIFI. The effect of background signal complexity on the two stage algorithm was evaluated through the generation of a synthetic signal. We further discuss the boundaries of applicability of the two stage algorithm. The importance of background knowledge and experience in evaluating the reliability of results during the suspect screening was evaluated.
Keyword Confident identification
False detection
LC-HR-QTOF-MS
Target and suspect screening
Two stage algorithm
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID 243720
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: HERDC Pre-Audit
Queensland Alliance for Environmental Health Sciences (QAEHS) Publications
 
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