2024-03-29T08:54:41Zhttps://repositori.uji.es/oai/requestoai:repositori.uji.es:10234/1478672023-09-28T09:25:12Zcom_10234_33596com_10234_9col_10234_33597
00925njm 22002777a 4500
dc
Schymanski, Emma
author
Singer, Heinz P.
author
Slobodnik, Jaroslav
author
Ipolyi, Ildiko M.
author
Oswald, Peter
author
Krauss, Martin
author
Schulze, Tobias
author
Haglund, Peter
author
Letzel, Thomas
author
Grosse, Sylvia
author
Thomaidis, Nikolaos
author
Bletsou, Anna
author
Zwiener, Christian
author
Ibáñez, Maria
author
Portoles, Tania
author
De Boer, Ronald
author
Reid, Malcolm
author
Onghena, Matthias
author
Kunkel, Uwe
author
Schulz, Wolfgang
author
Guillon, Amélie
author
Noyon, Naïke
author
Leroy, Gaëla
author
Bados, Philippe
author
Bogialli, Sara
author
Stipaničev, Draženka
author
Rostkowski, Pawel
author
Hollender, Juliane
author
2015-05
In this article, a dataset from a collaborative nontarget
screening trial organised by the NORMAN Association
is used to review the state-of-the-art and discuss future perspectives
of non-target screening using high-resolution mass
spectrometry in water analysis. A total of 18 institutes from
12 European countries analysed an extract of the same water
sample collected from the River Danube with either one or both
of liquid and gas chromatography coupled with mass spectrometry detection. This article focuses mainly on the
use of high resolution screening techniques with target, suspect,
and non-target workflows to identify substances in environmental
samples. Specific examples are given to emphasise major
challenges including isobaric and co-eluting substances, dependence
on target and suspect lists, formula assignment, the
use of retention information, and the confidence of identification.
Approaches and methods applicable to unit resolution data
are also discussed. Although most substances were identified
using high resolution data with target and suspect-screening
approaches, some participants proposed tentative non-target
identifications. This comprehensive dataset revealed that nontarget
analytical techniques are already substantially
harmonised between the participants, but the data processing
remains time-consuming. Although the objective of a Bfullyautomated
identification workflow^ remains elusive in the
short term, important steps in this direction have been taken,
exemplified by the growing popularity of suspect screening
approaches. Major recommendations to improve non-target
screening include better integration and connection of desired
features into software packages, the exchange of target and
suspect lists, and the contribution of more spectra from standard
substances into (openly accessible) databases.
SCHYMANSKI, Emma L., et al. Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis. Analytical and bioanalytical chemistry, 2015, vol. 407, no 21, p. 6237-6255
1618-2642
1618-2650
http://hdl.handle.net/10234/147867
http://dx.doi.org/10.1007/s00216-015-8681-7
non-target screening
high resolution mass spectrometry
LC–MS
GC–MS
surface water
suspect screening
Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis