Harmonized quality assurance/quality control provisions to
assess completeness and robustness of MS1 data preprocessing
for LC-HRMS-based suspect screening and non-targeted analysis

J 2024

Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis

LENNON, Sarah, Jade CHAKER, Elliott James PRICE, Juliane HOLLENDER, Carolin HUBER et. al.

Základní údaje

Originální název

Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis

Autoři

LENNON, Sarah, Jade CHAKER, Elliott James PRICE (826 Velká Británie a Severní Irsko, garant, domácí), Juliane HOLLENDER, Carolin HUBER, Tobias SCHULZE, Lutz AHRENS, Frederic BEEN, Nicolas CREUSOT, Laurent DEBRAUWER, Gaud DERVILLY, Catherine GABRIEL, Thierry GUERIN, Baninia HABCHI, Emilien L. JAMIN, Jana KLÁNOVÁ (203 Česká republika, domácí), Tina KOSJEK, Bruno LE BIZEC, Jeroen MEIJER, Hans MOL, Rosalie NIJSSEN, Herbert OBERACHER, Nafsika PAPAIOANNOU, Julien PARINET, Dimosthenis SARIGIANNIS, Michael A. STRAVS, Žiga TKALEC (705 Slovinsko, domácí), Emma L. SCHYMANSKI, Marja LAMOREE, Jean-Philippe ANTIGNAC a Arthur DAVID

Vydání

TrAC Trends in Analytical Chemistry, Oxford, Elsevier, 2024, 0165-9936

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10406 Analytical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 13.100 v roce 2022

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1016/j.trac.2024.117674

UT WoS

001223574100001

Klíčová slova anglicky

High-resolution mass spectrometry; Exposomics; Metabolomics; Non-targeted analysis; Suspect screening analysis; Data preprocessing; Contaminants of emerging concern; Chemical exposome; Harmonized QA/QC

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 5. 6. 2024 10:41, Mgr. Michaela Hylsová, Ph.D.

Anotace

V originále

Non-targeted and suspect screening analysis using liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) holds great promise to comprehensively characterize complex chemical mixtures. Data preprocessing is a crucial part of the process, however, some limitations are observed: (i) peak-picking and feature extraction might be incomplete, especially for low abundant compounds, and (ii) limited reproducibility has been observed between laboratories and software for detected features and their relative quantification. We first conducted a critical review of existing solutions that could improve the reproducibility of preprocessing for LC-HRMS. Solutions include providing repositories and reporting guidelines, open and modular processing workflows, public benchmark datasets, tools to optimize the data preprocessing and to filter out false positive detections. We then propose harmonized quality assurance/quality control guidelines that would allow to assess the sensitivity of feature detection, reproducibility, integration accuracy, precision, accuracy, and consistency of data preprocessing for human biomonitoring, food and environmental communities.

Návaznosti

EF17_043/0009632, projekt VaV

Název: CETOCOEN Excellence

LM2023069, projekt VaV

Název: Výzkumná infrastruktura RECETOX

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Výzkumná infrastruktura RECETOX

101057014, interní kód MU

Název: Partnership for the Assessment of Risks from Chemicals (Akronym: PARC)

Investor: Evropská unie, Partnership for the Assessment of Risks from Chemicals, Klastr 1 - Zdraví

857560, interní kód MU
(Kód CEP: EF17_043/0009632)

Název: CETOCOEN Excellence (Akronym: CETOCOEN Excellence)

Investor: Evropská unie, CETOCOEN Excellence, Spreading excellence and widening participation

Citovat

LENNON, Sarah, Jade CHAKER, Elliott James PRICE, Juliane HOLLENDER, Carolin HUBER, Tobias SCHULZE, Lutz AHRENS, Frederic BEEN, Nicolas CREUSOT, Laurent DEBRAUWER, Gaud DERVILLY, Catherine GABRIEL, Thierry GUERIN, Baninia HABCHI, Emilien L. JAMIN, Jana KLÁNOVÁ, Tina KOSJEK, Bruno LE BIZEC, Jeroen MEIJER, Hans MOL, Rosalie NIJSSEN, Herbert OBERACHER, Nafsika PAPAIOANNOU, Julien PARINET, Dimosthenis SARIGIANNIS, Michael A. STRAVS, Žiga TKALEC, Emma L. SCHYMANSKI, Marja LAMOREE, Jean-Philippe ANTIGNAC a Arthur DAVID. Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis. TrAC Trends in Analytical Chemistry. Oxford: Elsevier, 2024, roč. 174, May 2024, s. 1-13. ISSN 0165-9936. Dostupné z: https://dx.doi.org/10.1016/j.trac.2024.117674.

@article{2407861,
   author = {Lennon, Sarah and Chaker, Jade and Price, Elliott James and Hollender, Juliane and Huber, Carolin and Schulze, Tobias and Ahrens, Lutz and Been, Frederic and Creusot, Nicolas and Debrauwer, Laurent and Dervilly, Gaud and Gabriel, Catherine and Guerin, Thierry and Habchi, Baninia and Jamin, Emilien L. and Klánová, Jana and Kosjek, Tina and Le Bizec, Bruno and Meijer, Jeroen and Mol, Hans and Nijssen, Rosalie and Oberacher, Herbert and Papaioannou, Nafsika and Parinet, Julien and Sarigiannis, Dimosthenis and Stravs, Michael A. and Tkalec, Žiga and Schymanski, Emma L. and Lamoree, Marja and Antignac, JeanandPhilippe and David, Arthur},
   article_location = {Oxford},
   article_number = {May 2024},
   doi = {http://dx.doi.org/10.1016/j.trac.2024.117674},
   keywords = {High-resolution mass spectrometry; Exposomics; Metabolomics; Non-targeted analysis; Suspect screening analysis; Data preprocessing; Contaminants of emerging concern; Chemical exposome; Harmonized QA/QC},
   language = {eng},
   issn = {0165-9936},
   journal = {TrAC Trends in Analytical Chemistry},
   title = {Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis},
   url = {https://www.sciencedirect.com/science/article/pii/S0165993624001560?via%3Dihub},
   volume = {174},
   year = {2024}
}

TY  - JOUR
ID  - 2407861
AU  - Lennon, Sarah - Chaker, Jade - Price, Elliott James - Hollender, Juliane - Huber, Carolin - Schulze, Tobias - Ahrens, Lutz - Been, Frederic - Creusot, Nicolas - Debrauwer, Laurent - Dervilly, Gaud - Gabriel, Catherine - Guerin, Thierry - Habchi, Baninia - Jamin, Emilien L. - Klánová, Jana - Kosjek, Tina - Le Bizec, Bruno - Meijer, Jeroen - Mol, Hans - Nijssen, Rosalie - Oberacher, Herbert - Papaioannou, Nafsika - Parinet, Julien - Sarigiannis, Dimosthenis - Stravs, Michael A. - Tkalec, Žiga - Schymanski, Emma L. - Lamoree, Marja - Antignac, Jean-Philippe - David, Arthur
PY  - 2024
TI  - Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis
JF  - TrAC Trends in Analytical Chemistry
VL  - 174
IS  - May 2024
SP  - 1-13
EP  - 1-13
PB  - Elsevier
SN  - 01659936
KW  - High-resolution mass spectrometry
KW  - Exposomics
KW  - Metabolomics
KW  - Non-targeted analysis
KW  - Suspect screening analysis
KW  - Data preprocessing
KW  - Contaminants of emerging concern
KW  - Chemical exposome
KW  - Harmonized QA/QC
UR  - https://www.sciencedirect.com/science/article/pii/S0165993624001560?via%3Dihub
N2  - Non-targeted and suspect screening analysis using liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) holds great promise to comprehensively characterize complex chemical mixtures. Data preprocessing is a crucial part of the process, however, some limitations are observed: (i) peak-picking and feature extraction might be incomplete, especially for low abundant compounds, and (ii) limited reproducibility has been observed between laboratories and software for detected features and their relative quantification. We first conducted a critical review of existing solutions that could improve the reproducibility of preprocessing for LC-HRMS. Solutions include providing repositories and reporting guidelines, open and modular processing workflows, public benchmark datasets, tools to optimize the data preprocessing and to filter out false positive detections. We then propose harmonized quality assurance/quality control guidelines that would allow to assess the sensitivity of feature detection, reproducibility, integration accuracy, precision, accuracy, and consistency of data preprocessing for human biomonitoring, food and environmental communities.
ER  -

LENNON, Sarah, Jade CHAKER, Elliott James PRICE, Juliane HOLLENDER, Carolin HUBER, Tobias SCHULZE, Lutz AHRENS, Frederic BEEN, Nicolas CREUSOT, Laurent DEBRAUWER, Gaud DERVILLY, Catherine GABRIEL, Thierry GUERIN, Baninia HABCHI, Emilien L. JAMIN, Jana KLÁNOVÁ, Tina KOSJEK, Bruno LE BIZEC, Jeroen MEIJER, Hans MOL, Rosalie NIJSSEN, Herbert OBERACHER, Nafsika PAPAIOANNOU, Julien PARINET, Dimosthenis SARIGIANNIS, Michael A. STRAVS, Žiga TKALEC, Emma L. SCHYMANSKI, Marja LAMOREE, Jean-Philippe ANTIGNAC a Arthur DAVID. Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis. \textit{TrAC Trends in Analytical Chemistry}. Oxford: Elsevier, 2024, roč.~174, May 2024, s.~1-13. ISSN~0165-9936. Dostupné z: https://dx.doi.org/10.1016/j.trac.2024.117674.

Podrobný výpis o publikaci