Retrieving and Utilizing Hypothetical Neutral Losses from Tandem Mass Spectra for Spectral Similarity Analysis and Unknown Metabolite Annotation.
Sign Up to like & getrecommendations! Published in 2020 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.0c02521
Abstract: Spectral similarity comparison through tandem mass spectrometry (MS2) is a powerful approach to annotate known and unknown metabolic features in mass spectrometry (MS)-based untargeted metabolomics. In this work, we proposed the concept of hypothetical neutral… read more here.
Keywords: similarity; spectral similarity; annotation; ms2 ... See more keywords
DART-MS Spectral Similarity of Infrared Thermally Desorbed Solid Particulate and Solution Cast Propellant Samples.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Society for Mass Spectrometry"
DOI: 10.1021/jasms.1c00015
Abstract: Security and forensic applications employ test and reference materials to develop, calibrate, and validate analytical instrumentation such as mass spectrometry for the trace detection and chemical analysis of target analytes. An emerging class of target… read more here.
Keywords: particulate solution; solution cast; spectral similarity; solid particulate ... See more keywords
Spectral Similarity: Full-Wavelength Range Calibration of Circular Dichroism Spectroscopy
Sign Up to like & getrecommendations! Published in 2022 at "Applied Spectroscopy"
DOI: 10.1177/00037028221134128
Abstract: Circular dichroism (CD) measurements help characterize optically active molecules and higher-order biomolecular structures. The harmonization of interlaboratory CD measurements requires minimizing measurement uncertainties and determinate errors. Most CD measurements utilize a single-wavelength intensity measurement at… read more here.
Keywords: similarity; spectroscopy; spectral similarity; range ... See more keywords
Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships.
Sign Up to like & getrecommendations! Published in 2021 at "PLoS computational biology"
DOI: 10.1371/journal.pcbi.1008724
Abstract: Spectral similarity is used as a proxy for structural similarity in many tandem mass spectrometry (MS/MS) based metabolomics analyses such as library matching and molecular networking. Although weaknesses in the relationship between spectral similarity scores… read more here.
Keywords: similarity scoring; similarity; improved mass; spectral similarity ... See more keywords
Spectral Similarity Measures for In Vivo Human Tissue Discrimination Based on Hyperspectral Imaging
Sign Up to like & getrecommendations! Published in 2023 at "Diagnostics"
DOI: 10.3390/diagnostics13020195
Abstract: Problem: Similarity measures are widely used as an approved method for spectral discrimination or identification with their applications in different areas of scientific research. Even though a range of works have been presented, only a… read more here.
Keywords: similarity; spectral similarity; discrimination; similarity measures ... See more keywords