Chemometric methods in data processing of mass spectrometry-based metabolomics: A review
L Yi, N Dong, Y Yun, B Deng, D Ren, S Liu… - Analytica chimica acta, 2016 - Elsevier
This review focuses on recent and potential advances in chemometric methods in relation to
data processing in metabolomics, especially for data generated from mass spectrometric …
data processing in metabolomics, especially for data generated from mass spectrometric …
Plant metabolomics: a new strategy and tool for quality evaluation of Chinese medicinal materials
Q Xiao, X Mu, J Liu, B Li, H Liu, B Zhang, P Xiao - Chinese Medicine, 2022 - Springer
The present quality control method of Chinese medicinal materials (CMM) has obvious
deficiency, which cannot be compatible with the multi-target and multi-component …
deficiency, which cannot be compatible with the multi-target and multi-component …
XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification
Metabolite profiling in biomarker discovery, enzyme substrate assignment, drug
activity/specificity determination, and basic metabolic research requires new data …
activity/specificity determination, and basic metabolic research requires new data …
An efficient algorithm for automatic peak detection in noisy periodic and quasi-periodic signals
We present a new method for automatic detection of peaks in noisy periodic and quasi-
periodic signals. The new method, called automatic multiscale-based peak detection …
periodic signals. The new method, called automatic multiscale-based peak detection …
Guide for protein fold change and p-value calculation for non-experts in proteomics
Proteomics studies generate tables with thousands of entries. A significant component of
being a proteomics scientist is the ability to process these tables to identify regulated …
being a proteomics scientist is the ability to process these tables to identify regulated …
METLIN: a metabolite mass spectral database
Endogenous metabolites have gained increasing interest over the past 5 years largely for
their implications in diagnostic and pharmaceutical biomarker discovery. METLIN …
their implications in diagnostic and pharmaceutical biomarker discovery. METLIN …
Highly sensitive feature detection for high resolution LC/MS
R Tautenhahn, C Böttcher, S Neumann - BMC bioinformatics, 2008 - Springer
Background Liquid chromatography coupled to mass spectrometry (LC/MS) is an important
analytical technology for eg metabolomics experiments. Determining the boundaries …
analytical technology for eg metabolomics experiments. Determining the boundaries …
Improved peak detection in mass spectrum by incorporating continuous wavelet transform-based pattern matching
Motivation: A major problem for current peak detection algorithms is that noise in mass
spectrometry (MS) spectra gives rise to a high rate of false positives. The false positive rate …
spectrometry (MS) spectra gives rise to a high rate of false positives. The false positive rate …
Proposed minimum reporting standards for data analysis in metabolomics
The goal of this group is to define the reporting requirements associated with the statistical
analysis (including univariate, multivariate, informatics, machine learning etc.) of metabolite …
analysis (including univariate, multivariate, informatics, machine learning etc.) of metabolite …
Solvent-dependent metabolite distribution, clustering, and protein extraction for serum profiling with mass spectrometry
The aim of metabolite profiling is to monitor all metabolites within a biological sample for
applications in basic biochemical research as well as pharmacokinetic studies and …
applications in basic biochemical research as well as pharmacokinetic studies and …