NORMAN digital sample freezing platform: A European virtual platform to exchange liquid chromatography high resolution-mass spectrometry data and screen suspects in "digitally frozen" environmental samples

被引：92

作者：

Alygizakis, Nikiforos A. ^{[1
,2
]}

Oswald, Peter ^{[1
]}

Thomaidis, Nikolaos S. ^{[2
]}

Schymanski, Emma L. ^{[3
,4
]}

Aalizadeh, Reza ^{[2
]}

Schulze, Tobias ^{[5
]}

Oswaldova, Martina ^{[1
]}

Slobodnik, Jaroslav ^{[1
]}

机构：

[1] Environm Inst, Okruzna 784-42, Kos 97241, Slovakia

[2] Natl & Kapodistrian Univ Athens, Dept Chem, Lab Analyt Chem, Athens 15771, Greece

[3] Swiss Fed Inst Aquat Sci & Technol, Eawag, Uberlandstr 133, CH-8600 Dubendorf, Switzerland

[4] Univ Luxembourg, LCSB, 6 Ave Swing, L-4367 Belvaux, Luxembourg

[5] UFZ Helmholtz Ctr Environm Res GmbH, Permoserstr 15, D-04318 Leipzig, Germany

来源：

TRAC-TRENDS IN ANALYTICAL CHEMISTRY | 2019年 / 115卷

关键词：

Digital sample freezing platform; High resolution mass spectrometry; Digital archiving; Suspect screening; Antibiotics; REACH; Black sea; WASTE-WATER; PHARMACEUTICAL RESIDUES; METABOLOMICS; DRUGS; ANNOTATION; EXTRACTION; XCMS;

D O I：

10.1016/j.trac.2019.04.008

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A platform for archiving liquid chromatography high resolution mass spectrometry (LC-HRMS) data was developed for the retrospective suspect screening of thousands of environmental pollutants with the ambition of becoming a European and possibly global standard. It was termed Digital Sample Freezing Platform (DSFP) and incorporates all the recent developments in the HRMS screening methods within the NORMAN Network. In the workflow, raw mass spectral data are converted into mzML, then mass spectral and chromatographic information on thousands of peaks of each sample is extracted into Data Collection Templates. The 'digitally frozen' samples can be retrospectively screened for the presence of virtually any compound amenable to LC-MS using a combination of information on its (i) exact mass, (ii) predicted retention time window in the chromatogram, (iii) isotopic fit and (iv) qualifier fragment ions. Its potential was demonstrated on monitoring of 670 antibiotics and 777 REACH chemicals from the Joint Black Sea Surveys (JBSS). (C) 2019 The Authors. Published by Elsevier B.V.

引用

页码：129 / 137

页数：9

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