Comparison of Software Tools for Liquid Chromatography-High-Resolution Mass Spectrometry Data Processing in Nontarget Screening of Environmental Samples

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Comparison of Software Tools for Liquid Chromatography-High-Resolution Mass Spectrometry Data Processing in Nontarget Screening of Environmental Samples. / Hohrenk, Lotta L.; Itzel, Fabian; Baetz, Nicolai et al.
in: Analytical Chemistry, Jahrgang 92, Nr. 2, 21.01.2020, S. 1898-1907.

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

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@article{e8cefe4ecb824e8cbf2b940601d50c3f,
title = "Comparison of Software Tools for Liquid Chromatography-High-Resolution Mass Spectrometry Data Processing in Nontarget Screening of Environmental Samples",
abstract = "The field of high-resolution mass spectrometry has undergone a rapid progress in the last years due to instrumental improvements leading to a higher sensitivity and selectivity of instruments. A variety of qualitative screening approaches, summarized as nontarget screening, have been introduced and have successfully extended the environmental monitoring of organic micropollutants. Several automated data processing workflows have been developed to handle the immense amount of data that are recorded in short time frames by these methods. Most data processing workflows include similar steps, but underlying algorithms and implementation of different processing steps vary. In this study the consistency of data processing with different software tools was investigated. For this purpose, the same raw data files were processed with the software packages MZmine2, enviMass, Compound Discoverer, and XCMS online and resulting feature lists were compared. Results show a low coherence between different processing tools, as overlap of features between all four programs was around 10%, and for each software between 40% and 55% of features did not match with any other program. The implementation of replicate and blank filter was identified as one of the sources of observed divergences. However, there is a need for a better understanding and user instructions on the influence of different algorithms and settings on feature extraction and following filtering steps. In future studies it would be of interest to investigate how final data interpretation is influenced by different processing software. With this work we want to encourage more awareness on data processing as a crucial step in the workflow of nontarget screening.",
keywords = "Chemistry, adducts, algorithms, extraction, filtration, software",
author = "Hohrenk, {Lotta L.} and Fabian Itzel and Nicolai Baetz and Jochen Tuerk and Maryam Vosough and Schmidt, {Torsten C.}",
note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",
year = "2020",
month = jan,
day = "21",
doi = "10.1021/acs.analchem.9b04095",
language = "English",
volume = "92",
pages = "1898--1907",
journal = "Analytical Chemistry",
issn = "0003-2700",
publisher = "American Chemical Society",
number = "2",

}

RIS

TY - JOUR

T1 - Comparison of Software Tools for Liquid Chromatography-High-Resolution Mass Spectrometry Data Processing in Nontarget Screening of Environmental Samples

AU - Hohrenk, Lotta L.

AU - Itzel, Fabian

AU - Baetz, Nicolai

AU - Tuerk, Jochen

AU - Vosough, Maryam

AU - Schmidt, Torsten C.

N1 - Publisher Copyright: © 2019 American Chemical Society.

PY - 2020/1/21

Y1 - 2020/1/21

N2 - The field of high-resolution mass spectrometry has undergone a rapid progress in the last years due to instrumental improvements leading to a higher sensitivity and selectivity of instruments. A variety of qualitative screening approaches, summarized as nontarget screening, have been introduced and have successfully extended the environmental monitoring of organic micropollutants. Several automated data processing workflows have been developed to handle the immense amount of data that are recorded in short time frames by these methods. Most data processing workflows include similar steps, but underlying algorithms and implementation of different processing steps vary. In this study the consistency of data processing with different software tools was investigated. For this purpose, the same raw data files were processed with the software packages MZmine2, enviMass, Compound Discoverer, and XCMS online and resulting feature lists were compared. Results show a low coherence between different processing tools, as overlap of features between all four programs was around 10%, and for each software between 40% and 55% of features did not match with any other program. The implementation of replicate and blank filter was identified as one of the sources of observed divergences. However, there is a need for a better understanding and user instructions on the influence of different algorithms and settings on feature extraction and following filtering steps. In future studies it would be of interest to investigate how final data interpretation is influenced by different processing software. With this work we want to encourage more awareness on data processing as a crucial step in the workflow of nontarget screening.

AB - The field of high-resolution mass spectrometry has undergone a rapid progress in the last years due to instrumental improvements leading to a higher sensitivity and selectivity of instruments. A variety of qualitative screening approaches, summarized as nontarget screening, have been introduced and have successfully extended the environmental monitoring of organic micropollutants. Several automated data processing workflows have been developed to handle the immense amount of data that are recorded in short time frames by these methods. Most data processing workflows include similar steps, but underlying algorithms and implementation of different processing steps vary. In this study the consistency of data processing with different software tools was investigated. For this purpose, the same raw data files were processed with the software packages MZmine2, enviMass, Compound Discoverer, and XCMS online and resulting feature lists were compared. Results show a low coherence between different processing tools, as overlap of features between all four programs was around 10%, and for each software between 40% and 55% of features did not match with any other program. The implementation of replicate and blank filter was identified as one of the sources of observed divergences. However, there is a need for a better understanding and user instructions on the influence of different algorithms and settings on feature extraction and following filtering steps. In future studies it would be of interest to investigate how final data interpretation is influenced by different processing software. With this work we want to encourage more awareness on data processing as a crucial step in the workflow of nontarget screening.

KW - Chemistry

KW - adducts

KW - algorithms

KW - extraction

KW - filtration

KW - software

UR - http://www.scopus.com/inward/record.url?scp=85077703563&partnerID=8YFLogxK

U2 - 10.1021/acs.analchem.9b04095

DO - 10.1021/acs.analchem.9b04095

M3 - Journal articles

C2 - 31840499

AN - SCOPUS:85077703563

VL - 92

SP - 1898

EP - 1907

JO - Analytical Chemistry

JF - Analytical Chemistry

SN - 0003-2700

IS - 2

ER -

DOI