Detalhe da pesquisa
1.
Combining Experimental with Computational Infrared and Mass Spectra for High-Throughput Nontargeted Chemical Structure Identification.
Anal Chem
; 95(32): 11901-11907, 2023 08 15.
Artigo
Inglês
| MEDLINE | ID: mdl-37540774
2.
High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra.
Anal Chem
; 93(30): 10688-10696, 2021 08 03.
Artigo
Inglês
| MEDLINE | ID: mdl-34288660
3.
Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics.
Anal Chem
; 90(21): 12752-12760, 2018 11 06.
Artigo
Inglês
| MEDLINE | ID: mdl-30350614
4.
Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic Compounds.
J Chem Inf Model
; 58(3): 591-604, 2018 03 26.
Artigo
Inglês
| MEDLINE | ID: mdl-29489351
5.
In silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomics.
J Chem Inf Model
; 53(9): 2483-92, 2013 Sep 23.
Artigo
Inglês
| MEDLINE | ID: mdl-23991755
6.
BioSM: metabolomics tool for identifying endogenous mammalian biochemical structures in chemical structure space.
J Chem Inf Model
; 53(3): 601-12, 2013 Mar 25.
Artigo
Inglês
| MEDLINE | ID: mdl-23330685
7.
MolFind: a software package enabling HPLC/MS-based identification of unknown chemical structures.
Anal Chem
; 84(21): 9388-94, 2012 Nov 06.
Artigo
Inglês
| MEDLINE | ID: mdl-23039714
8.
Acetylenic linkers in lead compounds: a study of the stability of the propargyl-linked antifolates.
Drug Metab Dispos
; 40(10): 2002-8, 2012 Oct.
Artigo
Inglês
| MEDLINE | ID: mdl-22815313
9.
Correlation of Ecom50 values between mass spectrometers: effect of collision cell radiofrequency voltage on calculated survival yield.
Rapid Commun Mass Spectrom
; 26(19): 2303-10, 2012 Oct 15.
Artigo
Inglês
| MEDLINE | ID: mdl-22956322
10.
Development of Ecom50 and retention index models for nontargeted metabolomics: identification of 1,3-dicyclohexylurea in human serum by HPLC/mass spectrometry.
J Chem Inf Model
; 52(5): 1222-37, 2012 May 25.
Artigo
Inglês
| MEDLINE | ID: mdl-22489687
11.
Rotigotine effects on early morning motor function and sleep in Parkinson's disease: a double-blind, randomized, placebo-controlled study (RECOVER).
Mov Disord
; 26(1): 90-9, 2011 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-21322021
12.
MolFind2: A Protocol for Acquiring and Integrating MS3 Data to Improve In Silico Chemical Structure Elucidation for Metabolomics.
Methods Mol Biol
; 2084: 283-295, 2020.
Artigo
Inglês
| MEDLINE | ID: mdl-31729668
13.
Development of HPLC Retention Index QSAR Models for Nontargeted Metabolomics.
Adv Chromatogr
; 51: 241-79, 2014.
Artigo
Inglês
| MEDLINE | ID: mdl-26462375
14.
A semiparametric modeling framework for potential biomarker discovery and the development of metabonomic profiles.
BMC Bioinformatics
; 9: 38, 2008 Jan 23.
Artigo
Inglês
| MEDLINE | ID: mdl-18215299
15.
Mass spectral metabonomics beyond elemental formula: chemical database querying by matching experimental with computational fragmentation spectra.
Anal Chem
; 80(14): 5574-82, 2008 Jul 15.
Artigo
Inglês
| MEDLINE | ID: mdl-18547062
16.
Alcohol dehydrogenase and catalase content in perinatal infant and adult livers: potential influence on neonatal alcohol metabolism.
Toxicol Lett
; 169(3): 245-52, 2007 Mar 30.
Artigo
Inglês
| MEDLINE | ID: mdl-17343998
17.
NMR and HPLC-MS/MS analysis of synthetically prepared linoleic acid diol glucuronides.
Chem Phys Lipids
; 140(1-2): 75-87, 2006 Apr.
Artigo
Inglês
| MEDLINE | ID: mdl-16500631
18.
Development of Database Assisted Structure Identification (DASI) Methods for Nontargeted Metabolomics.
Metabolites
; 6(2)2016 May 31.
Artigo
Inglês
| MEDLINE | ID: mdl-27258318
19.
The use of plasma metanephrine to normetanephrine ratio to determine epinephrine poisoning.
Clin Chim Acta
; 353(1-2): 31-44, 2005 Mar.
Artigo
Inglês
| MEDLINE | ID: mdl-15698588
20.
Correction of precursor and product ion relative abundances in order to standardize CID spectra and improve Ecom50 accuracy for non-targeted metabolomics.
Metabolomics
; 11(3): 753-763, 2015 Jun 01.
Artigo
Inglês
| MEDLINE | ID: mdl-25960696