In this research, we propose the Motif-based Mass Spectrum prediction Network (MoMS-Net), a GNN-based architecture to predict the mass spectra pattern utilizing the structural motif information of the molecule. MoMS-Net considers both a molecule and its substructures as a gr...
Tandem mass spectra capture fragmentation patterns that provide key structural information about molecules. Although mass spectrometry is applied in many areas, the vast majority of small molecules lack experimental reference spectra. For over 70 years, spectrum prediction has remained a key challenge in...
Gasteiger J, Hanebeck W, Schulz KP: Prediction of mass spectra from structural information. J Chem Inf Comput Sci 1992, 32(4):264-271.J. Gasteiger, W. Hanebeck, and K-P. Schulz. Prediction of mass spectra from structural information. Journal of Chemical Information and Computer Sciences, ...
cover infusion or LCMS, nominal or high-resolution data, you can be sure that your MSnspectra will provide you with actionable results, even when there is no spectral library match.Search for free online atmzCloud.org,or directly access through Compound Disco...
mzCloud online advanced mass spectral database Covering a wide range of small molecule applications, the extensive structural and chemical diversity of mzCloud, ensures absolute confidence in any unknown identifications. Making use of exhaustive high-...
Schulz. Prediction of Mass Spectra from Structural Information. J. Chem. Inf. Comput. Sci., 32:264-271, 1992.J. Gasteiger, W. Hanebeck and K.-P. Schulz. Prediction of mass spectra from structural information. J. Chem. Inf. Comput. Sci., 32(4):264-271, 1992....
With solutions to cover infusion or LC-MS, nominal or high-resolution data, you can be sure that your MSn spectra will provide you with actionable results, even when there is no spectral library match. Search for free online at mzCloud.org, or directly access through the Thermo Scientific ...
Mass spectra prediction with structural motif-based graph neural networks Jiwon Park Jeonghee Jo Sungroh Yoon Scientific Reports(2024) Decoding cancer insights: recent progress and strategies in proteomics for biomarker discovery Bangaru Naidu Thaddi ...
Mass spectra molecular structure correlations for thiols and sulfides were developed during an investigation of the components responsible for odor changes in irradiated beef. By using these correlations a compound can be identified as a... EJ Levy,WA Stahl - 《Analytical Chemistry》 被引量: 75发...
Mono-isotopes detected from validated theoretical spectra were used as prior information in the Bayes method. Three main features extracted from the dataset were employed as independent variables in our model. The application of the proposed algorithm to public Mo dataset demonstrates that our na¨?