Automated optimization of XCMS parameters for improved peak picking of liquid chromatography–mass spectrometry data using the coefficient of variation and parameter sweeping for untargeted metabolomics

Sascha K. Manier; Andreas Keller; Markus R. Meyer

doi:10.1002/dta.2552

Automated optimization of XCMS parameters for improved peak picking of liquid chromatography–mass spectrometry data using the coefficient of variation and parameter sweeping for untargeted metabolomics

Drug Testing and Analysis ◽

10.1002/dta.2552 ◽

2018 ◽

Vol 11 (6) ◽

pp. 752-761 ◽

Cited By ~ 12

Author(s):

Sascha K. Manier ◽

Andreas Keller ◽

Markus R. Meyer

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

Coefficient Of Variation ◽

Mass Spectrometry Data ◽

Untargeted Metabolomics ◽

Peak Picking ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry ◽

Automated Optimization

Download Full-text

True ion pick (TIPick): a denoising and peak picking algorithm to extract ion signals from liquid chromatography/mass spectrometry data

Journal of Mass Spectrometry ◽

10.1002/jms.3154 ◽

2013 ◽

Vol 48 (2) ◽

pp. 234-242 ◽

Cited By ~ 20

Author(s):

Tsung-Jung Ho ◽

Ching-Hua Kuo ◽

San-Yuan Wang ◽

Guan-Yuan Chen ◽

Yufeng J. Tseng

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

Mass Spectrometry Data ◽

Peak Picking ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry

Download Full-text

From mass to metabolite in human untargeted metabolomics: Recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data

TrAC Trends in Analytical Chemistry ◽

10.1016/j.trac.2018.11.022 ◽

2019 ◽

Vol 120 ◽

pp. 115324 ◽

Cited By ~ 20

Author(s):

William J. Nash ◽

Warwick B. Dunn

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

Mass Spectrometry Data ◽

Untargeted Metabolomics ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry ◽

Recent Advances

Download Full-text

ISFrag: De Novo Recognition of In-Source Fragments for Liquid Chromatography–Mass Spectrometry Data

Analytical Chemistry ◽

10.1021/acs.analchem.1c01644 ◽

2021 ◽

Author(s):

Jian Guo ◽

Sam Shen ◽

Shipei Xing ◽

Huaxu Yu ◽

Tao Huan

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

De Novo ◽

Mass Spectrometry Data ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry

Download Full-text

MSTracer: A Machine Learning Software Tool for Peptide Feature Detection from Liquid Chromatography–Mass Spectrometry Data

Journal of Proteome Research ◽

10.1021/acs.jproteome.0c01029 ◽

2021 ◽

Author(s):

Xiangyuan Zeng ◽

Bin Ma

Keyword(s):

Machine Learning ◽

Mass Spectrometry ◽

Liquid Chromatography ◽

Feature Detection ◽

Software Tool ◽

Mass Spectrometry Data ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry ◽

Learning Software

Download Full-text

High-Throughput Solid-Phase Microextraction–Liquid Chromatography–Mass Spectrometry for Microbial Untargeted Metabolomics

Methods in Molecular Biology - Microbial Metabolomics ◽

10.1007/978-1-4939-8757-3_7 ◽

2018 ◽

pp. 133-152 ◽

Cited By ~ 1

Author(s):

Fatemeh Mousavi ◽

Barbara Bojko ◽

Janusz Pawliszyn

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

High Throughput ◽

Solid Phase Microextraction ◽

Solid Phase ◽

Untargeted Metabolomics ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry

Download Full-text

LC-MSsim – a simulation software for liquid chromatography mass spectrometry data

BMC Bioinformatics ◽

10.1186/1471-2105-9-423 ◽

2008 ◽

Vol 9 (1) ◽

Cited By ~ 35

Author(s):

Ole Schulz-Trieglaff ◽

Nico Pfeifer ◽

Clemens Gröpl ◽

Oliver Kohlbacher ◽

Knut Reinert

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

Simulation Software ◽

Mass Spectrometry Data ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry

Download Full-text

Using pattern recognition entropy to select mass chromatograms to prepare total ion current chromatograms from raw liquid chromatography–mass spectrometry data

Journal of Chromatography A ◽

10.1016/j.chroma.2018.04.042 ◽

2018 ◽

Vol 1558 ◽

pp. 21-28 ◽

Cited By ~ 4

Author(s):

Shiladitya Chatterjee ◽

George H. Major ◽

Brett Paull ◽

Estrella Sanz Rodriguez ◽

Massoud Kaykhaii ◽

...

Keyword(s):

Mass Spectrometry ◽

Pattern Recognition ◽

Liquid Chromatography ◽

Ion Current ◽

Mass Spectrometry Data ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry

Download Full-text

Comparative Urine Analysis by Liquid Chromatography-Mass Spectrometry: Data Processing and Multivariate Statistics

Renal and Urinary Proteomics ◽

10.1002/9783527628612.ch22 ◽

2010 ◽

pp. 281-298

Author(s):

Peter L. Horvatovich ◽

Ramses F.J. Kemperman ◽

Rainer Bischoff

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

Data Processing ◽

Multivariate Statistics ◽

Urine Analysis ◽

Mass Spectrometry Data ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry

Download Full-text

GPMS: A Genetic Programming Based Approach to Multiple Alignment of Liquid Chromatography-Mass Spectrometry Data

Applications of Evolutionary Computation - Lecture Notes in Computer Science ◽

10.1007/978-3-662-45523-4_74 ◽

2014 ◽

pp. 915-927 ◽

Cited By ~ 2

Author(s):

Soha Ahmed ◽

Mengjie Zhang ◽

Lifeng Peng

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

Genetic Programming ◽

Multiple Alignment ◽

Mass Spectrometry Data ◽

Liquid Chromatography Mass Spectrometry ◽

Chromatography Mass Spectrometry

Download Full-text

Differential Protein Expression Analysis via Liquid-Chromatography/Mass-Spectrometry Data Visualization

VIS 05. IEEE Visualization, 2005. ◽

10.1109/visual.2005.1532828 ◽

2006 ◽

Cited By ~ 4

Author(s):

L. Linsen ◽

J. Locherbach ◽

M. Bert ◽

J. Bernhardt ◽

D. Becher

Keyword(s):

Mass Spectrometry ◽

Liquid Chromatography ◽

Protein Expression ◽

Data Visualization ◽

Expression Analysis ◽

Mass Spectrometry Data ◽

Liquid Chromatography Mass Spectrometry ◽

Differential Protein Expression ◽

Differential Protein ◽

Chromatography Mass Spectrometry

Download Full-text