Category Archives: Our Publications

These are the scientific articles published by SeRMN personnel. Posts may contain a short description of the research work objective and relevance, in addition to the abstract of the article, the bibliographic reference, and the article DOI if available.

PhD Thesis by Albert Gargallo Garriga: Publications and Data Sets

2016-08-15News from the SeRMN, NMR Bibliography, Our Publications, Our Researchclimate change, Drought, ecology, HPLC-MS, metabolomics, nmr, PhD Thesis, Plants, Warming, WoundingAlbert Gargallo

The links below point to the research articles and Mass Spectrometry and NMR Spectroscopy raw datasets that were part of my thesis work. The last link points to my Ph.D. Thesis in pdf format.

Chapter 1

“Ecometabolomics: Optimized NMR-based method” by Albert Rivas-Ubach, Miriam Pérez-Trujillo, Jordi Sardans, Albert Gargallo-Garriga, Teodor Parella, Josep Peñuelas. Methods in Ecology and Evolution, February 2013. DOI: 10.1111/2041-210X.12028

Blog post: NMR-based Protocol for Ecometabolomics

Chapter 4

“Opposite metabolic responses of shoots and roots to drought” by Albert Gargallo-Garriga, Jordi Sardans, Míriam Pérez-Trujillo, Albert Rivas-Ubach, Michal Oravec, Teodor Parella and Josep Peñuelas. Scientific reports 4, Article number: 6829, October 2014. DOI: 10.1038/srep06829

Blog post: Opposite metabolic responses of shoots and roots to drought
Raw data: Mass Spectrometry and NMR Spectroscopy datasets

Chapter 5

“Warming differentially influences the effects of drought on stoichiometry and metabolomics in shoots and roots” by Albert Gargallo-Garriga, Jordi Sardans, Míriam Pérez-Trujillo, Michal Oravec,Otmar Urban, Anke Jentsch, Juergen Kreyling, Carl Beierkuhnlein Teodor Parella and Josep Peñuelas. New Phytologist. March 2015. DOI: 10.1111/nph.13377

Chapter 6

“Metabolomic responses of Quercus ilex seedlings to wounding simulating herbivory” By Jordi Sardans, Albert Gargallo-Garriga, Míriam Pérez-Trujillo, Teodor Parella, Roger Seco, Iolanda Filella, Josep Peñuelas. Plant biology. April 2013. DOI: 10.1111/plb.12032

Blog post: Metabolic responses of Quercus ilex seedlings to wounding analysed with nuclear magnetic resonance profiling

Chapter 7

Raw data: Mass Spectrometry datasets

Ph.D. Thesis

Metabolomics and stoichiometry adapted to the study of environmentalimpacts on plants. Albert Gargallo Garriga Ph.D. Thesis.

New Book Release: MORPHOLOGICAL MOUSE PHENOTYPING

2016-07-28Methods & Applications, News from the SeRMN, Our Publicationsanimal-model, biospec, Mouse Atlas, MRISilvia

“MORPHOLOGICAL MOUSE PHENOTYPING: Anatomy, Histology and Imaging” by Jesús Ruberte París, Ana Carretero Romay, and Marc Navarro Beltrán (2016). Editorial Médica Panamericana.

An extraordinary atlas of mouse anatomy which includes more than 2,200 original images over 600 pages to show the anatomy, histology and cellular structure of mouse organs. This book attempts to provide an overview of the different levels of morphology of the mouse, ranging from gross anatomy and topographical anatomy (to explain the relative position of the organs and structures of a particular body region) down to the microscopic anatomy. Imaging technologies used for that include magnetic resonance imaging (MRI), computed tomography (CT), ultrasonography, angiography, X-ray, and electron microscopy. Also, classical anatomical techniques such as conventional dissection, skeletal preparations, vascular injections, histology and immunohistochemistry have been employed to characterize the mouse morphology.

All MRI images included in this book were acquired at our NMR facility (SeRMN, Universitat Autònoma de Barcelona) in a 7 Tesla Bruker BioSpec spectrometer.

André Fredi’s oral presentation at 8th GERMN / 5th Iberian NMR Meeting

2016-07-20Methods & Applications, News from the SeRMN, NMR Events & Courses, Our Publications, Our Researchcovariance, covariance NMR, Generalized Indirect Covariance, homodecoupling, homonuclear decoupling, nmr, psGIC, Pure shift, pure-shift NMRAndre

André Fredi made an oral presentation at the 8th GERMN / 5th Iberian NMR Meeting (GERMN 2016) held in Valencia, Spain from 27th to 29th June 2016.

In his presentation, that was titled “Exploring the use of Generalized Indirect Covariance to reconstruct Pure Shift NMR spectra: Current Pros and Cons”, André explained how to make pure spectra shift from Generalized Indirect Covariance processing (psGIC). This new method is basically a new way to get “synthetic” pure shift spectra without the need to purchase a pure shift spectrum in the spectrometer and without the penalties that pure-shift experiments cause.

André has been working as a Ph.D. candidate at the Department of Chemistry and SeRMN under the direction of Dr. Teodor Parella and Dr. Pau Nolis since November 2014, when he enrolled in the Department of Chemistry doctoral program at Universitat Autònoma de Barcelona with a fellowship from CNPq-Brazil. He is currently in his second year and expects to defend the doctoral thesis on 2017/2018.

¹¹B-MQMAS Solid State NMR experiment performed on polyaminoborane derivatives

2016-07-09Our Publications11B-NMR, catalysis, Dehydrogenation, MQMAS, polyaminoborane, Rh_catalyst, ssNMRPau

Ammonia Borane Dehydrogenation Promoted by a Pincer-Square-Planar Rhodium(I) Monohydride: A Stepwise Hydrogen Transfer from the Substrate to the Catalyst
Esteruelas, M.A.; Nolis, P.; Oliván, M.; Oñate, M.; Vallribera, A.; Vélez, A. Inorg. Chem., 2016, 55 (14), pp 7176–7181. DOI: 10.1021/acs.inorgchem.6b01216

The pincer d8-monohydride complex RhH-{xant(PiPr2)2} (xant(PiPr2)2 = 9,9-dimethyl-4,5-bis-(diisopropylphosphino)xanthene) promotes the release of 1 equiv of hydrogen from H3BNH3 and H3BNHMe2 with TOF50% values of 3150 and 1725 h−1, to afford [BH2NH2]n and [BH2NMe2]2 and the tandem ammonia borane dehydrogenation−cyclohexene hydrogenation. Continue reading ¹¹B-MQMAS Solid State NMR experiment performed on polyaminoborane derivatives →

Annion binding affinities studied by ¹H-NMR

2016-06-28Our Publicationsamino_acid_derivatives, anion_receptors, bifluoride_anion, binding_affinity, C3-symmetric_podands, NMR_titraionPau

“Synthesis, Selectivity and Structural Study of New C₃-Symmetric Tripodal Amides as Anion Receptors. An Experimental and Theoretical Approach”

Celis, S.; Pi-Boleda, B.; Nolis, P.; Illa, O.; Branchadell, V.; Ortuño, R. Chemistry Select. doi: 10.1002/slct.201600560

Several new nitrilotriacetic acid (NTA) based C₃-symmetric tripodal amides have been synthesized. The NTA branches are alkyl chains or esters derived from amino acids of different length, namely glycine, β-alanine and γ-aminobutyric acid. The behavior of these compounds to entrap different monoanions has been tested revealing that they are good ligands able to form host-guest complexes with the following affinity order: H₂PO₄^– > CH₃CO₂^– > PhCO₂^– > Cl^–, in DMSO. Continue reading Annion binding affinities studied by ¹H-NMR →

Chloroperoxidase-catalyzed amino alcohol oxidation: Substrate specificity and novel strategy for the synthesis of N-Cbz-3-aminopropanal

2016-06-15Methods & Applications, Our Publications, Our Researchamino alcohol, biocatalysis, catalysisMiriam

“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

2016-04-26Methods & Applications, Our Publications, Our Researchecology, metabolomics, metabonomicsAlbert Gargallo

“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

2016-04-01Methods & Applications, Our Publications, Our Research13C-NMR, dissolution DNP, DNP, hyperpolarization, in-vitro-DNP, radicalsEva

“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 →

Exploring the use of Generalized Indirect Covariance to Reconstruct Pure shift NMR Spectra: Current Pros and Cons.

2016-03-14Methods & Applications, News from the SeRMN, Our Publications, Our Research2D DIAG, coavriance, enhanced resolution, Generalized Indirect Covariance, homodecoupling, homonuclear decoupling, HSQC, HSQMBC, HSQMBC-TOCSY, indirect covariance, NOESY, NUS, psGIC, Pure shift, pure-shift NMRAndre

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.
DOI: 10.1016/j.jmr.2016.03.003

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. Reconstructed pure shift NMR spectra of NOESY, HSQC, HSQC-TOCSY and HSQMBC experiments are reported for the target molecule strychnine.

Continue reading →

Storage properties of the Li-N-H system

2015-09-01Our Publications27Al-NMR, 7Li-NMR, hydrogen-Storage, solid-state nmrPau

“Role of aluminum chloride on the reversible hydrogen storage properties of the Li-N-H system”

Fernández, L.; Garroni, S.; Larochette, P.; Nolis, P.; Mulas, G.; Enzo, S.; Baró, M.D.; Gennari, F. International Journal of Hydrogen Energy, IN PRESS 2015 doi:10.1016/j.ijhydene.2015.08.030

In order to understand the role of AlCl₃ addition on the Li–N–H system, we have systematically investigated the hydrogen sorption kinetics and the reactions between LiNH₂–LiH and AlCl₃ additive with a multitechnique approach involving differential scanning calorimetry (DSC), hydrogen volumetric measurements, X-ray powder diffraction (XRPD), Fourier transform infrared analysis (FTIR) and solid-state nuclear magnetic resonance (NMR). Continue reading Storage properties of the Li-N-H system →

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