TRANSACT-ITN Scientific Workshop on “Spectra Classification and Decision-Support tools in the clinic”

Workshop on “Spectra Classification and Decision-Support tools in the clinic”
December 3-4, 2014 
Universitat Autònoma Barcelona, Spain

The TRANSACT European Project organizes a two-days scientific workshop on “Spectra Classification and Decision-Support tools in the clinic”. The workshop will be held on December 3-4, 2014 at Hotel Campus UAB which is located in the campus of Universitat Autònoma de Barcelona.

The purpose of this workshop is to introduce attendants to:

  • Pattern recognition methods for the analysis of magnetic resonance spectroscopy data.
  • Implementing classifiers based on magnetic resonance spectroscopy data into decision-support systems.
  • Design principles for successful decision-support systems.
  • Integrating evidence-based clinical decision-making into decision-support systems.

Workshop faculty: Prof. Sabine van Huffel, ESAT KU Leuven, Belgium. Dr. Diana Sima, ESAT KU Leuven, Belgium. Prof. Paulo Lisboa, Liverpool John Moores University, United Kingdom. Dr. Alfredo Vellido, Universitat Politècnica de Catalunya, Spain. Mr. Joshua Underwood, London Knowledge Lab, Institute of Education, London. Dr. Juan Miguel García-Gómez, IBIME, Universidad Politécnica de Valencia, Spain. Dr. Dionisio Acosta-Mena, University College London, United Kingdom.

Local organizers: Margarida Julià-Sapé, CIBER-BBN. Miquel Cabañas, SeRMN, UAB. Carles Arús, GABRMN, Department of Biochemistry and Molecular Biology, UAB.

Registration Fees: Attendance to the workshop requires previous on-line registration and has a registration fee of 50 € for TRANSACT-ITN non-members. Registration Fees include: workshop registration and materials, tea/coffee-breaks and lunches.

The full announcement can be found at  http://gabrmn.uab.es/transact_workshop

Banner of Transact workshop on Spectra Classification and Decision-Suport Tools in the Clinic

Lilly Research Award to Laura Castañar

Laura Castañar is top finalist to the Lilly XII Research Awards for Graduate Students. The prize is awarded to ten Spanish young scientists, three awardees and seven finalists, for their research contributions in the field of chemistry. The awards ceremony took place at Lilly Research & Development Centre in Alcobendas, Madrid, Spain, the 26th September, 2014.

Laura Castañar and Lilly representatives at Lilly XII Research Awards for Graduate Students. Laura is the first person on the left.
Laura Castañar and Lilly representatives at Lilly XII Research Awards for Graduate Students. Laura is the first person on the left.

The prize by the Lilly European Academic Contacts Committee (EUACC) is awarded for innovative research in the areas of organic chemistry, analytical chemistry and pharmacy, and it aims at fostering research and collaboration between Lilly Research Laboratories and the academic chemistry community.

Lilly XII Research Awards for Graduate Students
Finalists of the Lilly XII Research Awards for Graduate Students. Laura is the first person on the right.

Laura has been working as a Ph.D. candidate at the Department of Chemistry and SeRMN under the co-direction of Dr. Albert Virgili and Dr. Teodor Parella since Sept 2012, when she enrolled in the Department of Chemistry doctoral program at Universitat Autònoma de Barcelona with a fellowship from UAB. She is currently in her third year and expects to defend the doctoral thesis on 2015. You can read about her work on this blog.

Hyperpolarized 13C Magnetic Resonance in Acute Liver Failure Rats

2014_coverNMinBiomedReal-time assessment of 13C metabolism  reveals an early lactate increase in the brain of rats with acute liver failure” by Laia Chavarria, Jordi Romero-Giménez, Eva Monteagudo, Silvia Lope-Piedrafita, Juan Cordoba. NMR in Biomedicine 2014. DOI: 10.1002/nbm.3226

Intracranial hypertension is a severe complication of acute liver failure (ALF) secondary to brain edema. The pathogenesis of cerebral edema in ALF is not clear, but seems to be related to energy metabolism in which lactate may have an important role. The aim of this study was to follow the synthesis of brain lactate using a novel in vivo metabolic technology in a rat model of ALF. Time-resolved 13C MRS of hyperpolarized 13C1-pyruvate was used to quantitatively follow the in vivo conversion of pyruvate to its substrates in a model of devascularized ALF in rats. Rats with ALF showed a significant increase in the lactate to pyruvate ratio from 36% to 69% during the progression of liver disease relative to rats with portocaval anastomosis. Rats with ALF also showed a significant increase in the alanine to pyruvate ratio from 72% to 95%. More interestingly, these increases were detectable at very early stages, just 6 h after ALF when animals had no evident disease signs in their behavior (without loss of righting or corneal reflexes). This study shows the dynamic consequences of cerebral in vivo 13C metabolism at real time in rats with ALF. The early detection of the de novo synthesis of lactate suggests that brain lactate is involved in the physiopathology of ALF.

HyperpolarizationALFrats

Laura Castañar’s oral communication gets accessit award at GERMN 2014

Laura Castañar and Dr. Teodor Parella
Laura Castañar and Dr. Teodor Parella

Laura Castañar is honoured by JANSSEN with the accessit prize for her oral communication Enantiodifferentiation through Frequency-Selective Pure-Shift 1H NMR at the VII Biennial Meeting of the Nuclear Magnetic Resonance Group of the Spanish Royal Society of Chemistry / IV Iberian NMR Meeting / VI Ibero-American NMR Meeting (GERMN 2014) held in Alcalá de Henares, Spain, from 22nd to 24th September, 2014.

In her oral presentation “Enantiodifferentiation throgh frequency-selective pure shift 1H NMR” Laura explained that pure shift NMR experiments, by simplifying the typical JHH multiplicity pattern of 1H signals to singlets, allow an improved analysis of complex and overcrowded spectra, and that such approach can be used to determine the enantiomers molar ratio in the presence of chiral solvating agents.

Laura Castañar and Dr. Albert Virgili
Laura Castañar and Dr. Albert Virgili

Laura has been working as a Ph.D. candidate at the Department of Chemistry and SeRMN under the co-direction of Dr. Albert Virgili and Dr. Teodor Parella since Sept 2012, when she enrolled in the Department of Chemistry doctoral program at Universitat Autònoma de Barcelona with a fellowship from UAB. She is currently in her third year and expects to defend the doctoral thesis on 2015. You can read about her work on this blog.

Ex vivo method to evaluate MRI contrast agents

“A 2014_coverJnanobiotechnologynew ex vivo method to evaluate the performance of candidate MRI contrast agents: a proof-of-concept study” by Candiota AP, Acosta M, Simões RV, Delgado-Goñi T, Lope-Piedrafita S, Irure A, Marradi M, Bomati-Miguel O, Miguel-Sancho N, Abasolo I, Schwartz S Jr, Santamaria J, Penadés S, Arús C, J Nanobiotechnology 2014 12:12. DOI: 10.1186/1477-3155-12-12.

A new method has been developed for selecting MRI contrast agents with better expected in vivo performance. This method requires only a very small amount of contrast agent (e.g. 5 nmols/animal, 800 times less than the quantity necessary for in vivo administration) and allows to carry out a more rationally informed candidate selection, avoiding unnecessary in vivo and toxicology tests for the ex vivo poorly performing substances, consequently reducing animal needs, material consumption and overall costs. For validation, novel paramagnetic gadolinium-based gold nanoparticles (Gd-GNPs) as well as superparamagnetic iron oxide nanoparticles (SPIONs) were tested.

exvivoMethodCAtesting

Opposite metabolic responses of shoots and roots to drought

scireports 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, October 2014.

Shoots and roots are autotrophic and heterotrophic organs of plants with different physiological functions. Do they have different metabolomes? Do their metabolisms respond differently to environmental changes such as drought? We used metabolomics and elemental analyses to answer these questions.

First, we show that shoots and roots have different metabolomes and nutrient and elemental stoichiometries. Second, we shoFigure 5w that the shoot metabolome is much more variable among species and seasons than is the root metabolome. Third, we show that the metabolic response of shoots to drought contrasts with that of roots; shoots decrease their growth metabolism (lower concentrations of sugars, amino acids, nucleosides, N, P, and K), and roots increase it in a mirrored response. Shoots are metabolically deactivated during drought to reduce the consumption of water and nutrients, whereas roots are metabolically activated to enhance the uptake of water and nutrients, together buffering the effects of drought, at least at the short term.

Diversity of pyrrolizidine alkaloids in native and invasive Senecio pterophorus (Asteraceae): Implications for toxicity

14Phytochemistry“Diversity of pyrrolizidine alkaloids in native and invasive Senecio pterophorus (Asteraceae): Implications for toxicity” by Eva Castells, Patrick P.J. Mulder  and Miriam Perez-Trujillo. Phytochemistry (2014) DOI: 10.1016/j.phytochem.2014.09.006

Changes in plant chemical defenses after invasion could have consequences on the invaded ecosystems by modifying the interactions between plants and herbivores and facilitating invasion success. However, no comprehensive biogeographical studies have yet determined the phenotypic levels of plant chemical defenses, as consumed by local herbivores, covering large distributional areas of a species. Senecio pterophorus is a perennial shrub native to Eastern South Africa, expanded into Western South Africa and introduced into Australia and Europe. As other Asteraceae, S. pterophorus contains pyrrolizidine alkaloids (PAs) toxic to vertebrate and invertebrate herbivores. Here we analyzed S. pterophorus PAs by LC–MS/MS and NMR spectroscopy. Plants from different origins diverged in their PA absolute and relative concentrations. Rosmarinine pg_out37.pdfwas the most abundant compound in Australia and South Africa, but it was nearly absent in Europe. We characterized three plant chemotypes: retrorsine– senkirkine chemotype in Eastern South Africa, rosmarinine chemotype in Australia and Western South Africa, and acetylseneciphylline chemotype in Europe. PA absolute concentrations were highest in Australia. The increased absolute and relative concentrations of retronecine PAs from Australia and Europe, respectively, indicate that S. pterophorus is potentially more toxic in the invasive range than in the native range.

 

Perfect-HSQC experiments: pure in-phase spectra

cover“Suppresión of phase and amplitude JHH modulations in HSQC experiments” by Laura Castañar, Eduard Sistaré, Albert Virgili, Robert Thomas Williamson and Teodor Parella. Magnetic Resonance in Chemistry (2014)

DOI: 10.1002/mrc.4149

The amplitude and the phase of cross peaks in conventional 2D HSQC experiments are modulated by both proton–proton, JHH, and proton–carbon, 1JCH, coupling constants. It is shown by spectral simulation and experimentally that JHH interferences are suppressed in a novel perfect-HSQC pulse scheme that incorporates perfect-echo INEPT periods. The improved 2D spectra afford pure in-phase cross peaks with respect to 1JCH and JHH, irrespective of the experiment delay optimization. In addition, peak volumes are not attenuated by the influence of JHH, rendering practical issues such as phase correction, multiplet analysis, and signal integration more appropriate.

abstract

Pulse Program Code for Bruker:

Data set Example:

9th Workshop on Magnetic Resonance Spectroscopy and Imaging (MRI/MRS) Applied to Laboratory Animals

Dates: November 25th to 28th, 2014

Organized by the SeRMN of the Autonomous University of Barcelona (UAB).

This course cMRIombines a comprehensive series of lectures on the technology of Magnetic resonance spectroscopy and imaging (MRS/MRI) with hands-on laboratory sessions to provide practical demonstrations of key concepts and procedures for preclinical studies.

Whether you are considering MRI as a research tool in your lab or just would like to learn more about MRI, this workshop addresses practical aspects of experimental MRI with laboratory animals and provide valuable hands-on experience on a 7 Tesla Bruker BioSpec spectrometer.

Number of participants will be limited to 4.

For the registration, please fill the Registration Form and email it to silvia.lope@uab.es (registration deadline ends November 10th)

See Workshop Brochure for more information or contact Dra. Silvia Lope via email.

SeRMN presentations at the 2014 Ibero-American NMR & GERMN Bienal & Iberian NMR meeting

Imagen1Some of our last research work will be presented next week at the VI Ibero-American NMR – VII GERMN Bienal – IV Iberian NMR joint meeting that will take place in Alcalá de Henares, Madrid (Spain) from 22nd to 25th September. Find below a summary of our contributions.

Laura Castañar presents an oral communication and a poster entitled “Enantiodifferentiation throgh frequency-selective pure shift 1H NMR”.  NMR-aided discrimination of enantiomers using chiral solvating agents (CSAs) is a well established method to carry out enantiodifferentiation studies. The analysis is traditionally performed by observing chemical shift differences (ΔΔδ) in 1H signals by conventional 1D 1H NMR spectra. However signals overlapping caused by low ΔΔδ values and homonuclear scalar couplings (JHH) lead to the lack of spectral signal dispersion that preclude a straightforward analysis. Recently, pure shift NMR spectroscopy has emerged as a promising tool to simplify the typical JHH multiplicity pattern of 1H signals to singlets. This affords a general improvement on signal dispersion that allows an improved analysis of complex and overcrowded resonances. Based on the full-sensitive 1H-HOBS experiment, frequency-selective technique for the fast and simple discrimination of ΔΔδ in overlapped signals and for the determination of the R/S molar ratio in the presence of CSAs is here proposed.