AIMC Topic: Mass Spectrometry
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Supervised Learning and Mass Spectrometry Predicts the Fate of Nanomaterials.
ACS nano
Jul 3, 2019
The surface of nanoparticles changes immediately after intravenous injection because blood proteins adsorb on the surface. How this interface changes during circulation and its impact on nanoparticle distribution within the body is not understood. He...
Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS.
Analytical chemistry
Apr 1, 2019
Untargeted metabolomic measurements using mass spectrometry are a powerful tool for uncovering new small molecules with environmental and biological importance. The small molecule identification step, however, still remains an enormous challenge due ...
Metabolomics Analysis in Acute Paraquat Poisoning Patients Based on UPLC-Q-TOF-MS and Machine Learning Approach.
Chemical research in toxicology
Mar 11, 2019
Most paraquat (PQ) poisoned patients died from acute multiple organ failure (MOF) such as lung, kidney, and heart. However, the exact mechanism of intoxication is still unclear. In order to find out the initial toxic mechanism of PQ poisoning, a bloo...
Streamlining Quality Review of Mass Spectrometry Data in the Clinical Laboratory by Use of Machine Learning.
Archives of pathology & laboratory medicine
Feb 20, 2019
CONTEXT.—: Turnaround time and productivity of clinical mass spectrometric (MS) testing are hampered by time-consuming manual review of the analytical quality of MS data before release of patient results.
Automated online coupling of robot-assisted single drop microextraction and liquid chromatography.
Journal of chromatography. A
Feb 16, 2019
A high-throughput and innovative setup has been developed to automate the online integration of single drop microextraction (SDME), liquid chromatography (LC) and high-resolution mass spectrometry (QqToF). SDME and LC were online hyphenated for the f...
Comprehensive and Empirical Evaluation of Machine Learning Algorithms for Small Molecule LC Retention Time Prediction.
Analytical chemistry
Feb 14, 2019
Liquid chromatography is a core component of almost all mass spectrometric analyses of (bio)molecules. Because of the high-throughput nature of mass spectrometric analyses, the interpretation of these chromatographic data increasingly relies on infor...
In focus in HCB.
Histochemistry and cell biology
Jan 7, 2019
Deep learning enables de novo peptide sequencing from data-independent-acquisition mass spectrometry.
Nature methods
Dec 20, 2018
We present DeepNovo-DIA, a de novo peptide-sequencing method for data-independent acquisition (DIA) mass spectrometry data. We use neural networks to capture precursor and fragment ions across m/z, retention-time, and intensity dimensions. They are t...
Paper-based immunocapture for targeted protein analysis.
Talanta
Dec 7, 2018
A novel sampling concept for mass spectrometric bottom-up targeted protein analysis is here demonstrated with polymeric sampling spots integrated with instant immunocapture for analysis of dried matrix spots. The polymers 2-hydroxyethyl methacrylate-...
Employing fingerprinting of medicinal plants by means of LC-MS and machine learning for species identification task.
Scientific reports
Nov 19, 2018
A dataset of liquid chromatography-mass spectrometry measurements of medicinal plant extracts from 74 species was generated and used for training and validating plant species identification algorithms. Various strategies for data handling and feature...
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