Detalhe da pesquisa
1.
Spectral entropy outperforms MS/MS dot product similarity for small-molecule compound identification.
Nat Methods;
18(12): 1524-1531, 2021 12.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34857935
2.
Quantum Chemistry Calculations for Metabolomics.
Chem Rev;
121(10): 5633-5670, 2021 05 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33979149
3.
Acyl-CoA Identification in Mouse Liver Samples Using the In Silico CoA-Blast Tandem Mass Spectral Library.
Anal Chem;
94(6): 2732-2739, 2022 02 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35119811
4.
Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites.
Anal Chem;
94(3): 1559-1566, 2022 01 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35006668
5.
How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra.
J Chem Inf Model;
62(17): 4049-4056, 2022 09 12.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36043939
6.
Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics.
J Chem Inf Model;
62(18): 4403-4410, 2022 09 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36107950
7.
Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics.
Nat Methods;
15(1): 53-56, 2018 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29176591
8.
Age and sex are associated with the plasma lipidome: findings from the GOLDN study.
Lipids Health Dis;
20(1): 30, 2021 Apr 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33812378
9.
Retip: Retention Time Prediction for Compound Annotation in Untargeted Metabolomics.
Anal Chem;
92(11): 7515-7522, 2020 06 02.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32390414
10.
In-Silico-Generated Library for Sensitive Detection of 2-Dimethylaminoethylamine Derivatized FAHFA Lipids Using High-Resolution Tandem Mass Spectrometry.
Anal Chem;
92(8): 5960-5968, 2020 04 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32202765
11.
A lipidome-wide association study of the lipoprotein insulin resistance index.
Lipids Health Dis;
19(1): 153, 2020 Jun 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32586392
12.
Systematic Error Removal Using Random Forest for Normalizing Large-Scale Untargeted Lipidomics Data.
Anal Chem;
91(5): 3590-3596, 2019 03 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30758187
13.
Structure Annotation of All Mass Spectra in Untargeted Metabolomics.
Anal Chem;
91(3): 2155-2162, 2019 02 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30608141
14.
Identification of small molecules using accurate mass MS/MS search.
Mass Spectrom Rev;
37(4): 513-532, 2018 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28436590
15.
Increasing Compound Identification Rates in Untargeted Lipidomics Research with Liquid Chromatography Drift Time-Ion Mobility Mass Spectrometry.
Anal Chem;
90(18): 10758-10764, 2018 09 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30096227
16.
MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis.
Nat Methods;
12(6): 523-6, 2015 Jun.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25938372
17.
Using Accurate Mass Gas Chromatography-Mass Spectrometry with the MINE Database for Epimetabolite Annotation.
Anal Chem;
89(19): 10171-10180, 2017 10 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28876899
18.
Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software.
Anal Chem;
88(16): 7946-58, 2016 08 16.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27419259
19.
LipidBlast in silico tandem mass spectrometry database for lipid identification.
Nat Methods;
10(8): 755-8, 2013 Aug.
Artigo
em Inglês
| MEDLINE
| ID: mdl-23817071
20.
Environmental Tobacco Smoke Alters Metabolic Systems in Adult Rats.
Chem Res Toxicol;
29(11): 1818-1827, 2016 11 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27788581