Recent trends in application of chemometric methods for GC-MS and GC×GC-MS-based metabolomic studies

Dysregulation of amino acids and lipids metabolism in schizophrenia with violence

(2020) Xiacan Chen et al.   BMC Psychiatry

A study on volatile metabolites screening by HS‐SPME‐GC‐MS and HS‐GC‐IMS for discrimination and characterization of white and yellowed rice

(2020) Xiaoxu Zhang et al.   CEREAL CHEMISTRY

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

(2020) Tijmen S. Bos et al.   JOURNAL OF SEPARATION SCIENCE

The effect of various salinity levels on metabolomic profiles, antioxidant capacities and sensory attributes of doenjang, a fermented soybean paste

(2020) Sang Sook Kim et al.   FOOD CHEMISTRY

Discrimination between vegetable oil and animal fat by a metabolomics approach using gas chromatography–mass spectrometry combined with chemometrics

(2020) Mahsa Heidari et al.   JOURNAL OF FOOD SCIENCE AND TECHNOLOGY-MYSORE

Metabolomics reveals impact of seven functional foods on metabolic pathways in a gut microbiota model

(2020) Mohamed A. Farag et al.   Journal of Advanced Research

Effects of storage on brown rice ( Oryza sativa L.) metabolites, analyzed using gas chromatography and mass spectrometry

(2020) Changyuan Wang et al.   Food Science & Nutrition

Metabolite Changes during Postharvest Storage: Effects on Fruit Quality Traits

(2020) Delphine M. Pott et al.   Metabolites

Metabolomics fingerprint of Philippine coffee by SPME-GC-MS for geographical and varietal classification

(2020) Emelda A. Ongo et al.   FOOD RESEARCH INTERNATIONAL

RGCxGC toolbox: An R-package for data processing in comprehensive two-dimensional gas chromatography-mass spectrometry

(2020) Cristian Quiroz-Moreno et al.   MICROCHEMICAL JOURNAL

Metabolomics driven analysis of obesity-linked colorectal cancer patients via GC-MS and chemometrics: A pilot study

(2020) Heba A. Hassan et al.   MICROCHEMICAL JOURNAL

Untargeted volatile metabolomics using comprehensive two-dimensional gas chromatography-mass spectrometry – A solution for orange juice authentication

(2020) Shujing Li et al.   TALANTA

Metabolomic fingerprinting of volatile organic compounds for the geographical discrimination of rice samples from China, Vietnam and India

(2020) Ratnasekhar Ch et al.   FOOD CHEMISTRY

GC–MS based metabolomic approach to understand nutraceutical potential of Cannabis seeds from two different environments

(2020) Aatif Rashid et al.   FOOD CHEMISTRY

Determination of phenolic profile by HPLC–ESI-MS/MS, antioxidant activity, in vitro cytotoxicity and anti-herpetic activity of propolis from the Brazilian native bee Melipona quadrifasciata

(2019) Sabrina Hochheim et al.   Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy

ROIMCR: a powerful analysis strategy for LC-MS metabolomic datasets

(2019) Eva Gorrochategui et al.   BMC BIOINFORMATICS

Urease-immobilized magnetic microparticles in urine sample preparation for metabolomic analysis by gas chromatography-mass spectrometry

(2019) Jaroslava Jáčová et al.   JOURNAL OF CHROMATOGRAPHY A

Influence of environmental factors on the volatile composition of two Brazilian medicinal plants: Mikania laevigata and Mikania glomerata

(2019) Vanessa Ayumi Ueno et al.   Metabolomics

GC/MS-based metabonomics approach reveals effects of Xuebijing injection in CLP induced septic rats

(2019) Yu Jiang et al.   BIOMEDICINE & PHARMACOTHERAPY

Untargeted Metabolomic Profile for the Detection of Prostate Carcinoma—Preliminary Results from PARAFAC2 and PLS–DA Models

(2019) Amante et al.   MOLECULES

RMet: An automated R based software for analyzing GC-MS and GC×GC-MS untargeted metabolomic data

(2019) Saeed Moayedpour et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

The application of artificial neural networks in metabolomics: a historical perspective

(2019) Kevin M. Mendez et al.   Metabolomics

Untargeted Serum Metabolic Profiling by Comprehensive Two-Dimensional Gas Chromatography–High-Resolution Time-of-Flight Mass Spectrometry

(2019) Nicolas Di Giovanni et al.   JOURNAL OF PROTEOME RESEARCH

Applications of metabolomics in the research of soybean plant under abiotic stress

(2019) Zhe Feng et al.   FOOD CHEMISTRY

Screening of salivary volatiles for putative breast cancer discrimination: an exploratory study involving geographically distant populations

(2018) Carina Cavaco et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Potential metabolomic biomarkers for reliable diagnosis of Behcet's disease using gas chromatography/ time-of-flight-mass spectrometry

(2018) Joong Kyong Ahn et al.   JOINT BONE SPINE

Differentiation of Rums Produced from Sugar Cane Juice (Rhum Agricole) from Rums Manufactured from Sugar Cane Molasses by a Metabolomics Approach

(2018) Laura Franitza et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Application of Subwindow Factor Analysis and Mass Spectral information for accurate alignment of non-targeted metabolic profiling

(2018) Tian-Biao Yang et al.   JOURNAL OF CHROMATOGRAPHY A

Chemometrics comparison of gas chromatography with mass spectrometry and comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry Daphnia magna metabolic profiles exposed to salinity

(2018) Hadi Parastar et al.   JOURNAL OF SEPARATION SCIENCE

Volatile metabolomic signature of bladder cancer cell lines based on gas chromatography–mass spectrometry

(2018) Daniela Rodrigues et al.   Metabolomics

Combined effects of salinity, temperature and hypoxia on Daphnia magna metabolism

(2018) Elba Garreta-Lara et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Phytochemical profiles of Brassicaceae vegetables and their multivariate characterization using chemometrics

(2018) Kyoung Bok Lee et al.   Applied Biological Chemistry

Phthalate exposure and childhood overweight and obesity: Urinary metabolomic evidence

(2018) Bin Xia et al.   ENVIRONMENT INTERNATIONAL

Metabolomic study of mouse embryonic fibroblast cells in response to autophagy based on high resolution gas chromatography–mass spectrometry

(2018) Sensen Shen et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Comparative metabolomics of Japanese Black cattle beef and other meats using gas chromatography–mass spectrometry

(2018) Shuji Ueda et al.   BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY

Metabolomic profiling of zebrafish (Danio rerio ) embryos exposed to the antibacterial agent triclosan

(2018) Jing Fu et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Review of recent developments in GC–MS approaches to metabolomics-based research

(2018) David J. Beale et al.   Metabolomics

Advances in the application of comprehensive two-dimensional gas chromatography in metabolomics

(2018) Emily A. Higgins Keppler et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Mass-spectra-based peak alignment for automatic nontargeted metabolic profiling analysis for biomarker screening in plant samples

(2017) Hai-Yan Fu et al.   JOURNAL OF CHROMATOGRAPHY A

Joint approximate diagonalization of eigenmatrices as a high-throughput approach for analysis of hyphenated and comprehensive two-dimensional gas chromatographic data

(2017) Maryam Zarghani et al.   JOURNAL OF CHROMATOGRAPHY A

Pixel-by-pixel correction of retention time shifts in chromatograms from comprehensive two-dimensional gas chromatography coupled to high resolution time-of-flight mass spectrometry

(2017) Yasuyuki Zushi et al.   JOURNAL OF CHROMATOGRAPHY A

Metabolomic study for monitoring of biomarkers in mouse plasma with asthma by gas chromatography–mass spectrometry

(2017) Chan Seo et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

Detection of inborn errors of metabolism utilizing GC-MS urinary metabolomics coupled with a modified orthogonal partial least squares discriminant analysis

(2017) Qin Yang et al.   TALANTA

Metabolic profiling by gas chromatography-mass spectrometry of energy metabolism in high-fat diet-fed obese mice

(2017) Daxesh P. Patel et al.   PLoS One

Linking the morphological and metabolomic response of Lactuca sativa L exposed to emerging contaminants using GC × GC-MS and chemometric tools

(2017) Carlos Hurtado et al.   Scientific Reports

Meat, the metabolites: an integrated metabolite profiling and lipidomics approach for the detection of the adulteration of beef with pork

(2016) Drupad K. Trivedi et al.   ANALYST

Estimating complicated baselines in analytical signals using the iterative training of Bayesian regularized artificial neural networks

(2016) Ahmad Mani-Varnosfaderani et al.   ANALYTICA CHIMICA ACTA

Chromatographic fingerprinting: An innovative approach for food 'identitation' and food authentication – A tutorial

(2016) Luis Cuadros-Rodríguez et al.   ANALYTICA CHIMICA ACTA

Chemometric methods in data processing of mass spectrometry-based metabolomics: A review

(2016) Lunzhao Yi et al.   ANALYTICA CHIMICA ACTA

Metabolite profiling in Trigonella seeds via UPLC-MS and GC-MS analyzed using multivariate data analyses

(2016) Mohamed A. Farag et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Web Server for Peak Detection, Baseline Correction, and Alignment in Two-Dimensional Gas Chromatography Mass Spectrometry-Based Metabolomics Data

(2016) Tze-Feng Tian et al.   ANALYTICAL CHEMISTRY

Genome, transcriptome and proteome: the rise of omics data and their integration in biomedical sciences

(2016) Claudia Manzoni et al.   BRIEFINGS IN BIOINFORMATICS

Chemometric approach to fatty acid metabolism-distribution networks and methane production in ruminal microbiome

(2016) Yong Liu et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A comprehensive and comparative GC–MS metabolomics study of non-volatiles in Tanzanian grown mango, pineapple, jackfruit, baobab and tamarind fruits

(2016) Bekzod Khakimov et al.   FOOD CHEMISTRY

Comparing two metabolic profiling approaches (liquid chromatography and gas chromatography coupled to mass spectrometry) for extra-virgin olive oil phenolic compounds analysis: A botanical classification perspective

(2016) Aadil Bajoub et al.   JOURNAL OF CHROMATOGRAPHY A

Prediction of Declining Renal Function and Albuminuria in Patients With Type 2 Diabetes by Metabolomics

(2016) Anna Solini et al.   JOURNAL OF CLINICAL ENDOCRINOLOGY & METABOLISM

Metabolic profiling of potential lung cancer biomarkers using bronchoalveolar lavage fluid and the integrated direct infusion/ gas chromatography mass spectrometry platform

(2016) Belén Callejón-Leblic et al.   Journal of Proteomics

Evaluation of metabolomics profiles of grain from maize hybrids derived from near-isogenic GM positive and negative segregant inbreds demonstrates that observed differences cannot be attributed unequivocally to the GM trait

(2016) George G. Harrigan et al.   Metabolomics

Peak detection methods for GC × GC: An overview

(2016) L.L.P. van Stee et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Forensic potential of comprehensive two-dimensional gas chromatography

(2016) Andjoe Sampat et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Two dimensional assisted liquid chromatography – a chemometric approach to improve accuracy and precision of quantitation in liquid chromatography using 2D separation, dual detectors, and multivariate curve resolution

(2015) Daniel W. Cook et al.   ANALYTICA CHIMICA ACTA

Toward Merging Untargeted and Targeted Methods in Mass Spectrometry-Based Metabolomics and Lipidomics

(2015) Tomas Cajka et al.   ANALYTICAL CHEMISTRY

Structuring Microbial Metabolic Responses to Multiplexed Stimuli via Self-Organizing Metabolomics Maps

(2015) Cody R. Goodwin et al.   CHEMISTRY & BIOLOGY

Investigation on biochemical compositional changes during the microbial fermentation process of Fu brick tea by LC–MS based metabolomics

(2015) Jie Xu et al.   FOOD CHEMISTRY

A chemometric-assisted method based on gas chromatography–mass spectrometry for metabolic profiling analysis

(2015) Yong-Jie Yu et al.   JOURNAL OF CHROMATOGRAPHY A

Metabolite profiles of essential oils in citrus peels and their taxonomic implications

(2015) Li Jing et al.   Metabolomics

Systemic differences in serum metabolome: a cross sectional comparison of women with localised and widespread pain and controls

(2015) J. Hadrévi et al.   Scientific Reports

Combining metabolomic non-targeted GC×GC–ToF–MS analysis and chemometric ASCA-based study of variances to assess dietary influence on type 2 diabetes development in a mouse model

(2014) Saray Ly-Verdú et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

N-way partial least squares with variable importance in projection combined to GC × GC-TOFMS as a reliable tool for toxicity identification of fresh and weathered crude oils

(2014) Sara Mostafapour et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Targeted metabolomics forAspergillus oryzae-mediated biotransformation of soybean isoflavones, showing variations in primary metabolites

(2014) Sunmin Lee et al.   BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY

Analytical Figures of Merit: From Univariate to Multiway Calibration

(2014) Alejandro C. Olivieri   CHEMICAL REVIEWS

Characteristic fingerprint based on gingerol derivative analysis for discrimination of ginger (Zingiber officinale) according to geographical origin using HPLC-DAD combined with chemometrics

(2014) Soparat Yudthavorasit et al.   FOOD CHEMISTRY

Chemometrics for the analysis of chromatographic data in metabolomics investigations

(2014) Daniel W. Cook et al.   JOURNAL OF CHEMOMETRICS

iMatch2: Compound identification using retention index for analysis of gas chromatography–mass spectrometry data

(2014) Imhoi Koo et al.   JOURNAL OF CHROMATOGRAPHY A

A gas chromatography-mass spectrometry-based metabolomic approach for the characterization of goat milk compared with cow milk

(2014) Paola Scano et al.   JOURNAL OF DAIRY SCIENCE

Differentiating Puerariae Lobatae Radix and Puerariae Thomsonii Radix using HPTLC coupled with multivariate classification analyses

(2014) Ka H. Wong et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

2,4-Dihydroxypyrimidine is a potential urinary metabolite biomarker for diagnosing bipolar disorder

(2014) Xue-Jiao Xu et al.   Molecular BioSystems

Resolution of co-eluting compounds of Cannabis Sativa in comprehensive two-dimensional gas chromatography/mass spectrometry detection with Multivariate Curve Resolution-Alternating Least Squares

(2014) Jone Omar et al.   TALANTA

Metabolomic identification of novel biomarkers of nasopharyngeal carcinoma

(2014) Lunzhao Yi et al.   RSC Advances

Morphological weighted penalized least squares for background correction

(2013) Zhong Li et al.   ANALYST

Data-handling strategies for metabonomic studies: example of the UHPLC-ESI/ToF urinary signature of tetrahydrocannabinol in humans

(2013) Agneta Kiss et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

GC-MS-based urine metabolic profiling of autism spectrum disorders

(2013) Patrick Emond et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Multivariate Curve Resolution of Hyphenated and Multidimensional Chromatographic Measurements: A New Insight to Address Current Chromatographic Challenges

(2013) Hadi Parastar et al.   ANALYTICAL CHEMISTRY

Classification tools in chemistry. Part 1: linear models. PLS-DA

(2013) Davide Ballabio et al.   Analytical Methods

Chromatographic data analysis. Part 3.3.4: handling hyphenated data in chromatography

(2013) Karisa M. Pierce et al.   Analytical Methods

BiPACE 2D—graph-based multiple alignment for comprehensive 2D gas chromatography-mass spectrometry

(2013) Nils Hoffmann et al.   BIOINFORMATICS

An efficient post-hoc integration method improving peak alignment of metabolomics data from GCxGC/TOF-MS

(2013) Jaesik Jeong et al.   BMC BIOINFORMATICS

Exhaled breath profiling in diagnosing wheezy preschool children

(2013) K. D. G. van de Kant et al.   EUROPEAN RESPIRATORY JOURNAL

Wine Metabolomics: Objective Measures of Sensory Properties of Semillon from GC-MS Profiles

(2013) Leigh M. Schmidtke et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Monitoring the ripening process of Cheddar cheese based on hydrophilic component profiling using gas chromatography-mass spectrometry

(2013) H. Ochi et al.   JOURNAL OF DAIRY SCIENCE

Sample preparation methodology for mouse heart metabolomics using comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry

(2013) Luke C. Marney et al.   TALANTA

Combining peak- and chromatogram-based retention time alignment algorithms for multiple chromatography-mass spectrometry datasets

(2012) Nils Hoffmann et al.   BMC BIOINFORMATICS

Model-based peak alignment of metabolomic profiling from comprehensive two-dimensional gas chromatography mass spectrometry

(2012) Jaesik Jeong et al.   BMC BIOINFORMATICS

A review of variable selection methods in Partial Least Squares Regression

(2012) Tahir Mehmood et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Discrimination of cabbage (Brassica rapa ssp. pekinensis) cultivars grown in different geographical areas using 1H NMR-based metabolomics

(2012) Jahan Kim et al.   FOOD CHEMISTRY

Metabolic profiling reveals disorder of carbohydrate metabolism in mouse fibroblast cells induced by titanium dioxide nanoparticles

(2012) Chengyu Jin et al.   JOURNAL OF APPLIED TOXICOLOGY

Plant metabolomics: Resolution and quantification of elusive peaks in liquid chromatography–mass spectrometry profiles of complex plant extracts using multi-way decomposition methods

(2012) Bekzod Khakimov et al.   JOURNAL OF CHROMATOGRAPHY A

Review of chemometric analysis techniques for comprehensive two dimensional separations data

(2012) Karisa M. Pierce et al.   JOURNAL OF CHROMATOGRAPHY A

Allergic asthma exhaled breath metabolome: A challenge for comprehensive two-dimensional gas chromatography

(2012) M. Caldeira et al.   JOURNAL OF CHROMATOGRAPHY A

OMG: Open Molecule Generator

(2012) Julio E Peironcely et al.   Journal of Cheminformatics

Modern analytical techniques in metabolomics analysis

(2011) Aihua Zhang et al.   ANALYST

Smith-Waterman peak alignment for comprehensive two-dimensional gas chromatography-mass spectrometry

(2011) Seongho Kim et al.   BMC BIOINFORMATICS

ANOVA-principal component analysis and ANOVA-simultaneous component analysis: a comparison

(2011) Gooitzen Zwanenburg et al.   JOURNAL OF CHEMOMETRICS

Theoretical description of a new analytical technique: Comprehensive online multidimensional fast Fourier transform separations

(2011) Mark J.E. Trudgett et al.   JOURNAL OF CHROMATOGRAPHY A

Determination of lipophilic compounds in genetically modified rice using gas chromatography–time-of-flight mass spectrometry

(2011) Jae Kwang Kim et al.   JOURNAL OF FOOD COMPOSITION AND ANALYSIS

Urine metabolite profiling offers potential early diagnosis of oral cancer

(2011) Guo X. Xie et al.   Metabolomics

WikiPathways: building research communities on biological pathways

(2011) T. Kelder et al.   NUCLEIC ACIDS RESEARCH

Metabolic profiling of meat: assessment of pork hygiene and contamination with Salmonella typhimurium

(2010) Yun Xu et al.   ANALYST

Metabolic footprinting of tumorigenic and nontumorigenic uroepithelial cells using two-dimensional gas chromatography time-of-flight mass spectrometry

(2010) Kishore Kumar Pasikanti et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

DISCO: Distance and Spectrum Correlation Optimization Alignment for Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry-Based Metabolomics

(2010) Bing Wang et al.   ANALYTICAL CHEMISTRY

Mass spectrometry–based metabolomics, analysis of metabolite-protein interactions, and imaging

(2010) Do Lee et al.   BIOTECHNIQUES

ChroMATHography: Solving Chromatographic Issues with Mathematical Models and Intuitive Graphics

(2010) José Manuel Amigo et al.   CHEMICAL REVIEWS

Comprehensive analysis of chromatographic data by using PARAFAC2 and principal components analysis

(2010) José Manuel Amigo et al.   JOURNAL OF CHROMATOGRAPHY A

Quantitative Analysis of the Banned Food Dye Sudan-1 Using Surface Enhanced Raman Scattering with Multivariate Chemometrics

(2010) William Cheung et al.   Journal of Physical Chemistry C

Chemometrics in metabolomics—A review in human disease diagnosis

(2009) Rasmus Madsen et al.   ANALYTICA CHIMICA ACTA

Effect of drying methods on the phenolic constituents of meadowsweet (Filipendula ulmaria) and willow (Salix alba)

(2009) Niamh Harbourne et al.   LWT-FOOD SCIENCE AND TECHNOLOGY

Combination of dynamic time warping and multivariate analysis for the comparison of comprehensive two-dimensional gas chromatograms

(2008) Jérôme Vial et al.   JOURNAL OF CHROMATOGRAPHY A

A direct cell quenching method for cell-culture based metabolomics

(2008) Quincy Teng et al.   Metabolomics