AIMC Topic: Mass Spectrometry
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A two-layered machine learning method to identify protein O-GlcNAcylation sites with O-GlcNAc transferase substrate motifs.
BMC bioinformatics
Dec 9, 2015
Protein O-GlcNAcylation, involving the β-attachment of single N-acetylglucosamine (GlcNAc) to the hydroxyl group of serine or threonine residues, is an O-linked glycosylation catalyzed by O-GlcNAc transferase (OGT). Molecular level investigation of t...
Illuminating the dark matter in metabolomics.
Proceedings of the National Academy of Sciences of the United States of America
Oct 1, 2015
Gradient liquid chromatographic retention time prediction for suspect screening applications: A critical assessment of a generalised artificial neural network-based approach across 10 multi-residue reversed-phase analytical methods.
Talanta
Sep 30, 2015
For the first time, the performance of a generalised artificial neural network (ANN) approach for the prediction of 2492 chromatographic retention times (tR) is presented for a total of 1117 chemically diverse compounds present in a range of complex ...
Searching molecular structure databases with tandem mass spectra using CSI:FingerID.
Proceedings of the National Academy of Sciences of the United States of America
Sep 21, 2015
Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics experiments usually rely on tandem MS to identify the thousands of compounds in a biological sample. Today, the vast majority of metabolites remain unknown. ...
l2 Multiple Kernel Fuzzy SVM-Based Data Fusion for Improving Peptide Identification.
IEEE/ACM transactions on computational biology and bioinformatics
Sep 18, 2015
SEQUEST is a database-searching engine, which calculates the correlation score between observed spectrum and theoretical spectrum deduced from protein sequences stored in a flat text file, even though it is not a relational and object-oriental reposi...
Application of an artificial neural network model for selection of potential lung cancer biomarkers.
Journal of breath research
May 6, 2015
Determination of volatile organic compounds (VOCs) in the exhaled breath samples of lung cancer patients and healthy controls was carried out by SPME-GC/MS (solid phase microextraction- gas chromatography combined with mass spectrometry) analyses. In...
Breath Tests
Exhalation
Small Cell Lung Carcinoma
Volatile Organic Compounds
Smoking
Solid Phase Microextraction
Case-Control Studies
Humans
Lung Neoplasms
Neural Networks, Computer
Adenocarcinoma
Female
Carcinoma, Non-Small-Cell Lung
Aged
Mass Spectrometry
Biomarkers, Tumor
Aged, 80 and over
Gas Chromatography-Mass Spectrometry
Young Adult
Adult
Male
Middle Aged
Sensitivity and Specificity
The SwissLipids knowledgebase for lipid biology.
Bioinformatics (Oxford, England)
May 5, 2015
MOTIVATION: Lipids are a large and diverse group of biological molecules with roles in membrane formation, energy storage and signaling. Cellular lipidomes may contain tens of thousands of structures, a staggering degree of complexity whose significa...
Artificial neural network modelling of pharmaceutical residue retention times in wastewater extracts using gradient liquid chromatography-high resolution mass spectrometry data.
Journal of chromatography. A
Mar 30, 2015
The modelling and prediction of reversed-phase chromatographic retention time (tR) under gradient elution conditions for 166 pharmaceuticals in wastewater extracts is presented using artificial neural networks for the first time. Radial basis functio...
An automated high-throughput SPE micro-elution method for perfluoroalkyl substances in human serum.
Analytical and bioanalytical chemistry
Mar 21, 2015
An automated high-throughput solid phase extraction (SPE) micro-elution method for 8 perfluorosulfonic acids, 11 perfluorocarboxylic acids and fluorooctane sulfonamide in human serum was developed. Importance was attached to the application of small ...
Prediction of Anti-inflammatory Plants and Discovery of Their Biomarkers by Machine Learning Algorithms and Metabolomic Studies.
Planta medica
Jan 23, 2015
Nonsteroidal anti-inflammatory drugs are the most used anti-inflammatory medicines in the world. Side effects still occur, however, and some inflammatory pathologies lack efficient treatment. Cyclooxygenase and lipoxygenase pathways are of utmost imp...
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