12 research outputs found
Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis
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.This work was supported in part by the SOLUTIONS project, which received
funding from the European Union’s Seventh Framework Programme for
research, technological development and demonstration under Grant
Agreement No. 603437
Non-target screening with high-resolution mass spectrometry: Critical review using a collaborative trial on water analysis
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 creening 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 andmethods 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 non-target analytical techniques are already substantially harmonised between the participants, but the data processing remains time-consuming. Although the objective of a "fully-automated 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 ofmore spectra from standard substances into (openly accessible) databases. © Springer-Verlag Berlin Heidelberg 2015