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ANALYTICAL CHEMISTRY, ISSN 0003-2700, 10/2016, Volume 88, Issue 19, pp. 9753 - 9758
Active data screening is an integral part of many scientific activities, and mobile technologies have greatly facilitated this process by minimizing the... 
CHEMISTRY, ANALYTICAL | METABOLOMICS | METABOLISM | DATABASE | XCMS
Journal Article
Analytical Chemistry, ISSN 0003-2700, 07/2018, Volume 90, Issue 14, pp. 8396 - 8403
Comprehensive metabolomic data can be achieved using multiple orthogonal separation and mass spectrometry (MS) analytical techniques. However, drawing... 
HUMAN COLON | CHEMISTRY, ANALYTICAL | METABOLITES | MASS-SPECTROMETRY DATA | OMICS DATA | COVERAGE | XCMS | Index Medicus
Journal Article
NATURE PROTOCOLS, ISSN 1754-2189, 07/2019, Volume 14, Issue 7, pp. 1970 - 1990
Identification of previously unreported metabolites (so-called 'unknowns') in untargeted metabolomic data has become an increasingly active area of research.... 
PATHWAYS | PLATFORM | NMR | MASS-SPECTROMETRY DATA | CITRIC-ACID CYCLE | ANNOTATION | BIOCHEMICAL RESEARCH METHODS | XCMS | FLUX | LACTATE METABOLISM | TOOL
Journal Article
Journal of Chromatography A, ISSN 0021-9673, 09/2014, Volume 1358, pp. 155 - 164
Preprocessing software, which converts large instrumental data sets into a manageable format for data analysis, is crucial for the discovery of chemical... 
LC/MS | Metabolomics | MetAlign | Impurity profiling | Metabolite profiling | Biomarkers | XCMS | Chemical forensics | MZmine | SpectConnect | Chemometrics | GC/MS | Met Align | CHEMISTRY, ANALYTICAL | BIOCHEMICAL RESEARCH METHODS | ALGORITHMS | SOFTWARE | LC-MS | ALIGNMENT | TOOLS | Comparative analysis | Chromatography
Journal Article
ANALYTICAL CHEMISTRY, ISSN 0003-2700, 08/2019, Volume 91, Issue 16, pp. 10800 - 10807
Nontargeted feature detection in data from high resolution mass spectrometry is a challenging task, due to the complex and noisy nature of data sets. Numerous... 
CHEMISTRY, ANALYTICAL | METABOLOMICS | XCMS | 2-STAGE ALGORITHM | PEAK DETECTION | SOFTWARE | WATER | SUSPECT | STRATEGIES | Spectroscopy | High resolution | Algorithms | Preprocessing | Adjustment | Mass spectroscopy | Liquid chromatography | Scientific imaging | Wastewater | Mass spectrometry | Index Medicus
Journal Article
Food Control, ISSN 0956-7135, 04/2019, Volume 98, pp. 510 - 519
This study aims at assessing the capability of comparing and combining different instrumental platforms in an untargeted approach with a view of detecting... 
Independent components analysis | XCMS | Food safety | ToF | Orbitrap | LC-HRMS | QUALITY | FOOD SCIENCE & TECHNOLOGY | LC-HFIMS | METABOLOMICS APPROACH | PESTICIDES | TOBACCO | LIQUID-CHROMATOGRAPHY | FLIGHT | CHROMATOGRAPHY-MASS SPECTROMETRY
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2018, Volume 8, Issue 1, pp. 6980 - 10
Low-invasive in vivo solid-phase microextraction (SPME) was used to investigate the lipid profiles of muscle tissue of living fish. Briefly, mixed mode SPME... 
HUMAN-PLASMA | LIQUID-CHROMATOGRAPHY | METABOLISM | SAMPLE PREPARATION | MULTIDISCIPLINARY SCIENCES | SOLID-PHASE MICROEXTRACTION | XCMS | SYSTEMS | DENSITY-LIPOPROTEIN-CHOLESTEROL | METABOLOMICS DATA | FATTY-ACID AMIDES | Solid phase methods | Lipids | Fibers
Journal Article
SCIENTIFIC REPORTS, ISSN 2045-2322, 05/2019, Volume 9, Issue 1, pp. 6831 - 13
The diagnosis and prognosis of chronic kidney disease (CKD) currently relies on very few circulating small molecules, which can vary by factors unrelated to... 
INDOXYL SULFATE | MORTALITY | SPECTROMETRY DATA | ACID | PHENYLACETYLGLUTAMINE | MULTIDISCIPLINARY SCIENCES | DISEASE | XCMS | PREVALENCE | ASSOCIATION | TOOL | Creatinine | Metabolomics | End-stage renal disease | Renal function | Kidneys | Medicare | Hemodialysis | Proline | Pyrocatechol | L-Proline | Metabolites | Betaine | Biomarkers | Sulfate | Kidney diseases
Journal Article
Analytical Chemistry, ISSN 0003-2700, 01/2018, Volume 90, Issue 2, pp. 1363 - 1369
The goal of metabolomics is to measure the entire range of small organic molecules in biological samples. In liquid chromatography mass spectrometry-based... 
CHEMISTRY, ANALYTICAL | LC-MS | EXTRACTION | METABOLITES | PLASMA | URINE | ORGANIC-MATTER | XCMS | IDENTIFICATION | STRATEGIES | TOOL | Biological properties | Metabolomics | Spectroscopy | Mass spectroscopy | Cultures | Liquid chromatography | Biological samples | Chromatography | Marine environment | Molecules | Organic chemistry | Metabolites | Mathematical analysis | Phytoplankton | Variation | Mass spectrometry
Journal Article
RSC Advances, ISSN 2046-2069, 06/2016, Volume 6, Issue 62, pp. 56977 - 56985
Untargeted analysis of complex samples with liquid chromatography coupled with mass spectrometry (LC-MS) has shown a great prospect. However, it is still... 
QUALITY | ALIGNMENT | RESOLUTION | XCMS | IDENTIFICATION | PEAK DETECTION | MZMINE | CHEMISTRY, MULTIDISCIPLINARY | SPECTROMETRY-BASED METABOLOMICS | MOLECULAR PROFILE DATA
Journal Article
Journal of Chromatography A, ISSN 0021-9673, 03/2018, Volume 1540, pp. 68 - 76
Cell membrane chromatography (CMC) has been successfully applied to screen bioactive compounds from Chinese herbs for many years, and some offline and online... 
Chinese herbs | Cell membrane chromatography | Active components | HPLC/TOFMS | XCMS online | Anti-inflammatory | SYSTEM | CARMICHAELI | CHEMISTRY, ANALYTICAL | TARGET COMPONENTS | BIOCHEMICAL RESEARCH METHODS | RECEPTOR | MEDICINES | FLIGHT MASS-SPECTROMETRY | SILICA SURFACE | AFFINITY | ESI | HPLC
Journal Article
Journal of Hazardous Materials, ISSN 0304-3894, 01/2019, Volume 361, pp. 19 - 29
Peak prioritization plays a key role in non-target analysis of complex samples in order to focus the elucidation efforts on potentially relevant substances.... 
Non-target screening | Wastewater | Peak prioritization workflow | Trend analysis | Multivariate Empirical Bayes Approach | NONTARGET ANALYSIS | POLLUTANTS | RESOLUTION MASS-SPECTROMETRY | IDENTIFICATION | STRATEGIES | EMERGING CONTAMINANTS | ENVIRONMENTAL SCIENCES | ENGINEERING, ENVIRONMENTAL | XCMS | SUSPECT | TOOL | Usage | Rankings | Analysis
Journal Article