André Fredi (PhD student) and Teodor Parella presented our last research works at the annual meeting of the European magnetic resonance community EUROMAR 2016 Conference that was celebrated on days 3th to 7th July in Aarhus, Denmark. Find below a summary of our contributions. Continue reading Presentations at the EUROMAR 2016 Conference
“Chloroperoxidase-catalyzed amino alcohol oxidation: Substrate specificity and novel strategy for the synthesis of N-Cbz-3-aminopropanal” by G. Masdeu, M. Pérez-Trujillo, J. López-Santín and Gregorio Álvaro. Process Biochemistry 2016; DOI:10.1016/j.procbio.2016.05.022
The ability of chloroperoxidase (CPO) to catalyze amino alcohol oxidations was investigated. The oxidations of compounds with different configurations with respect to the amine position towards hydroxyl – using H2O2 and tert-butyl hydroperoxide (t-BuOOH) – were analyzed in terms of the initial reaction rate, substrate conversion, and CPO operational stability. Continue reading Chloroperoxidase-catalyzed amino alcohol oxidation: Substrate specificity and novel strategy for the synthesis of N-Cbz-3-aminopropanal
“Shifts in plant foliar and floral metabolomes in response to the suppression of the associated microbiota” by A. Gargallo-Garriga, J. Sardans, M. Pérez-Trujillo, A. Guenther, J. Llusià, L. Rico, J. Terradas, G. Farré-Armengol, I. Filella, T. Parella and J. Peñuelas. BMC Plant Biology 2016; 16:78. DOI: 10.1186/s12870-016-0767-7
The significance of microbial populations to the health and physiology of human and animal hosts has become a burgeoning and increasingly newsworthy topic. Of course, plants are also hosts for microbial life, and our metabolomics new study in BMC Plant Biology suggests that microbial influence on plant biology is more complex than we currently appreciate. Continue reading Shifts in plant foliar and floral metabolomes in response to the suppression of the associated microbiota
“Optimized polarization build-up times in dissolution DNP-NMR using a benzyl amino derivative of BDPA” by José Luis. Muñoz Gómez, Eva Monteagudo, Vega LLoveras, Teodor Parella, Jaume Veciana and José Vidal Gancedo. RSC Advances, 2016, 6, 27077. DOI: 10.1039/c6ra00635c
The synthesis of two novel BDPA-like radicals, a benzyl amino (BAm-BDPA, 7) and a cyano (CN-BDPA, 5) derivative, is reported and their behaviour as polarizing agents for fast dissolution Dynamic Nuclear Polarization (DNP) is evaluated. Continue reading Optimized polarization build-up times in dissolution DNP-NMR using a benzyl amino derivative of BDPA
Title: Exploring the use of Generalized Indirect Covariance to Reconstruct Pure shift NMR Spectra: Current Pros and Cons.
Authors: André Fredi, Pau Nolis, Carlos Cobas, Gary E. Martin and Teodor Parella.
ABSTRACT: The current pros and cons of a processing protocol to generate pure chemical shift NMR spectra using Generalized Indirect Covariance are presented and discussed. The transformation of any standard 2D homonuclear and heteronuclear spectrum to its pure shift counterpart by using a reference DIAG spectrum is described. Continue reading Exploring the use of Generalized Indirect Covariance to Reconstruct Pure shift NMR Spectra: Current Pros and Cons.
She has been visiting us for the last two months, during which we have been working together in two metabonomics projects related to drug misuse biomarkers and chiral metabonomics. It has been a great pleasure for us to spend this time with her and continue with this collaboration from now on.
Yaoyao Wang, visiting PhD student from King’s College London, will be giving a talk on December the 18th at 10:00 h in the SeRMN. Her talk is entitled “Biomarker and metabolomics: a novel approach to detect drug misuse”.
Yaoyao is from Clinical Biomarkers Lab of the Institute of Pharmaceutical Science, King’s College London (KCL). Her PhD project focuses on developing metabolomics approach to identify biomarkers for drug misuse through the analysis of human biofluids samples and the development of data treatment methods, using R (XCMS) and other bioinformatics tools. She has been collaborating intensively with the Drug Control Centre of KCL using LC-MS.
Her talk will include the metabolomics biomarker discovery of low dose salbutamol in urine collected for anti-doping tests and preliminary longitudinal metabolomics study of “date-rape” drug GHB, as well as a glance of the other on-going projects in Clinical Biomarkers Lab.
All interested people are welcome to attend this seminar.
Last 16st July 2015 I defended my PhD Thesis entitled: Development and application of modern pure shift NMR techniques and improved HSQC/HSQMBC experiments.
The present doctoral thesis is framed within the Nuclear Magnetic Resonance (NMR) spectroscopy field, more specifically in the design of modern NMR methodologies. The research work carried out is focused on the design and application of new and modern NMR methodologies (i) to perform efficient broadband 1H homodecoupling in 1D/2D NMR experiments and (ii) to accurately determine homo- and heteronuclear coupling constants in isotropic and anisotropic conditions through improved HSQC and HSQMBC-type experiments. The thesis is presented as a compendium ten (10) publications that have been published in several peer-reviewed international scientific journals as original research papers. Continue reading PhD Thesis: Development and application of modern pure shift NMR techniques and improved HSQC and HSQMBC experiments
Title: Disentangling complex mixtures of compounds with near-identical 1H and 13C NMR spectra using pure shift NMR.
Authors: L. Castañar, R. Roldán, P. Clapés, A. Virgili and T. Parella.
Reference: Chem. Eur. J., 2015, 21, 7682-7685.
Abstract: The thorough analysis of highly complex NMR spectra using pure shift NMR experiments is described. The enhanced spectral resolution obtained from modern 2D HOBS experiments incorporating spectral aliasing in the 13C indirect dimension enables the distinction of similar compounds exhibiting near-identical 1H and 13C NMR spectra. It is shown that a complete set of extremely small Δδ(1H) and Δδ(13C) values, even below the natural line width (1 and 5 ppb, respectively), can be simultaneously determined and assigned.
- “Full sensitivity and enhanced resolution in homodecoupled band-selective NMR experiments” Chem. Eur. J. 2013, 19, 17283-17286.
- “Simultaneous 1H and 13C NMR enantiodifferentiation from highly-resolved pure shift HSQC spectra” Chem. Commun. 2014 50, 10214-10217.
- “Implementing homo- and heterodecoupling in region-selective HSQMBC experiments” J. Magn. Reson. 2014, 238, 63-69.
Pulse Programs Code for Bruker:
Data set Example:
Development and application of modern pure shift NMR techniques and improved HSQC/HSQMBC experiments
In the following links one can find Data Set Examples of each Publication presented in the Thesis Work, as well as the corresponding Pulse Program Code for Bruker. All 2D spectra have been previously phased and 2ii, 2ir, and 2ri files removed, otherwise data sets would be too big. Continue reading PhD Thesis by Laura Castañar: Pulse Programs and Data Set Examples