Scientific Program

Day 1

KEYNOTE SPEAKERS
  • Analytical strategies for sensitive quantitation of drugs and biomarkers from low blood sample volumes

    University of Liege
    Belgium
    Biography

    Marianne Fillet completed Master’s degree in Pharmaceutical Sciences at the University of Liège in 1993 and PhD in 1998 from the same university. She was a Postdoctoral Researcher at FRS-FNRS (National Funds for Scientific Research). She worked as the Professor at the University of Liège and the Head of the Laboratory for the Analysis of Medicines during the year 2010. She is now the Director of the CIRM (Centre for Interdisciplinary Research on Medicines). Her research activity includes: development of analytical methods for drug assays (synthetic drugs and drugs coming from the biotechnology) by HPLC, CE coupled with UV, LIF or MS; discovery and quantification of new disease biomarkers in biological fluids by proteomic and metabolomic approaches and enantiomeric separation of chiral compounds: fundamentals and applications. He has H index of 35 with citations 3302 and 134 publications in peer reviewed journals with cumulative impact factor of 465.8.

    Abstract

    In bioanalysis, samples are often available in limited volumes. For example, pharmacokinetic studies on rodents only provide a few dozen microliters of material at a time. In this context, analytical techniques requesting the smallest sample volume possible while keeping a high sensitivity are therefore preferred. To meet these requirements, LC miniaturization (micro- and nano-LC) presents undeniable advantages such as a small injection volume (down to 0.1 ?L), low peak dispersion and reduced flow rates, both favorable to MS sensitivity. The concept of the 3Rs (refine, reduce, replace) is widely followed for in vivo testing, with the aim of reducing the use of animals. In the context of pharmacokinetic or toxicokinetic studies, 3Rs principle is mainly carried out by reducing the sampling volume to perform serial collection on the same animal over the whole study, while preserving animal health and welfare. This evolution requires the development of robust sampling and analytical approaches that handle very small sample volumes. In this presentation, we will discuss on one hand the potential of Dried Blood Spot (DBS) and Volumetric Absorptive MicroSampling (VAMS) compared to classical micro-Solid Phase Extraction (SPE) for the quantitation of hepcidin, chosen as model peptide, in blood samples. This low-concentration peptide was analysed by miniaturised liquid chromatography coupled to tandem MS (LC-Chip-MS/MS) to reach the appropriate sensitivity. On the other hand, a quantitative method was also developed and subsequently validated for the poorly soluble drug itraconazole (ITZ) using VAMS and ultra-high performance liquid chromatography (UHPLC) coupled to tandem mass spectrometry (MS). A proof of concept study showed that the optimized method is applicable to test the bioavailability of drug formulations containing ITZ. To compare the performance of the sample preparation methods, protocols were carefully optimized using the Design of Experiment (DoE) methodology. A special attention was also paid to phospholipid removal (PR) using 96 wellplates. Since whole blood is probably one of the most complex biological matrices than can be analyzed, matrix effect was expected to occur during blood analysis, especially when using a specific sample preparation technique. Matrix effects were thus carefully investigated and quantified.

  • Thermogravimetric study on preparation of NiTiO3 in different reactions times

    São Paulo University
    Brazil
    Biography

    Rodrigo V Rodrigues develops materials using the TG/DTG/DSC Thermal Analysis Techniques and TG/MS in the part of obtaining and characterizing the application of thermogravimetry to obtain nanomaterials and luminescent materials, studying kinetic methods (Ozawa) in determining the time of life of compounds. And in the study of photoluminescence applications of the excitation and emission spectra of the luminescence of rare earth elements RE. Has work with collaborations of São Paulo University USP – Brazil, Turku University – Finland and Institute of Low Temperature of Wroclaw – INTIBS – Poland

    Abstract

    The thermodynamic properties of the fabrication of NiTiO3 material in different reaction times are reported. The design of this material is accessible through a new efficient sol–gel method, utilizing Ni(Ac)2•4H2O and Ti(OiPr)4 as starting materials for the formation of NiTiO3 final product through thermal decomposition. The Thermogravimetric (TG) and differential scanning calorimetric (DSC) techniques were used to analyze the reaction of Ni(Ac)2•4H2O and Ti(OiPr)4, which produce precursor materials at 0.5, 1, 2, 24, 48 and 72 h of reaction times, as well as the thermal stability of these precursors and the final product. The DSC data show an exothermic phenomenon of releasing large amount of energy: -1393 J/g at TPeak: 655 K as the first event of decomposition started at TOnset: 607 K and finished at TEndset: 663 K for the precursor materials obtained at 0.5 h of reaction, showing the presence of starting materials in this precursor. A similar exothermic behavior was observed in the sample of 1 h of reaction time, and was vanished in the materials obtained at 2 to 72 h of reaction, indicating the influence of the time on the completion of reaction and formation of NiTiO3 crystalline phase as final product of thermal decomposition. In addition, using the information obtained from the TG/DSC, XRD and FTIR analyses, the optimum temperature for the thermal decomposition of the precursor materials to NiTiO3 with fairly high crystallinity was also determined and discussed.

Rasha Hanafi
Chair
Co-Chair
Speaker
  • Determination of capecitabine and its metabolites in plasma of Egyptian colorectal cancer patients
    Speaker
    Rasha Hanafi
    German University in Cairo
    Egypt
    Abstract

    Colorectal Cancer (CRC) is constantly increasing in incidence both worldwide and at the national level. Chemotherapeutic agents often prescribed in CRC are Capecitabine (CCB) and 5-Fluorouracil (FU). CCB is activated to FU in a three steps reaction giving 5'-deoxy-5-fluorocytidine (DFCR), followed by 5'-deoxy-5-fluorouridine (DFUR) to yield finally FU, the active form, which is later deactivated to 5,6-dihydro-5-fluorouracil (DHFU). Patients exhibited variable responses and adverse events in response to CCB therapy, despite being treated with the same dose. This could be explained by the presence of different possible enzyme SNPs that can occur along the CCB activation and deactivation pathways. This study aims at developing a new method of analysis of CCB and its metabolites using HPLC-UV, to determine the plasma concentrations of CCB and its metabolites DFCR, DFUR, FU, DHFU and 5-Chlorouracil (CLU; the internal standard), followed by a correlation study with the toxicities occurring during therapy, to become a predictive method for toxicity, away from the exhausting genotyping process. A new superior analytical method is presented using computer-assisted method development, which achieved full separation of the six analytes during the least possible gradient time, eluting the compounds at 2.8, 3.2, 4.4, 5.2, 5.8 and 9.9 minutes for DHFU, FU, CLU, DFCR, DFUR and CCB, respectively. The method showed accuracy, precision and robustness upon validation. Clinical results showed a positive correlation between the DFCR concentration and mucositis, as well as, between the DFUR concentration and Hand-Foot Syndrome, confirming that this technique could be used for predicting such toxicities in CRC patients.

  • A potential universal cancer biomarker revealed by bioimaging of fluorescent probes for point-ofcare screening of cancer
    Speaker
    Ta-Chau Chang
    National Taiwan University
    Taiwan
    Biography

    Ta-Chau Chang was awarded his PhD. degree from Iowa State University, USA 1985. He was a visiting fellow in CIRES at Boulder for one year and a postdoctoral fellow at University of Illinois at Urbana for two years. He went back to Taiwan and joined the Faculty of Institute of Atomic and Molecular Sciences, Academia Sinica 1988. His current research interests focus on the development and application of fluorescent theranostic agents in cancer research and advanced optical methods, and G-quadruplex in biomedical research.

    Abstract

    Cancer remains as one of the leading causes of death in many countries. Cancer is not a single disease but a complex progression of cellular/tissue mutation. Currently, no “universal” cancer biomarker has been documented. It is a great challenge to find a universal cancer biomarker. Finding a common target of intracellular difference between cancer and normal cells is extremely important for cancer prevention, detection, and treatment. A single-stranded Guanine-rich (G-rich) sequence is capable of forming G-quadruplex (G4) via Hoogsteen hydrogen bonds under physiological condition. G4 oligonucleotides have recently gained much attention as a possible target for cancer research. Fluorescent probe together with optical imaging provides a means of visualizing the possible differences between cancer cells and normal cells. A fluorescent probe, 3,6-bis(1- methyl-2-vinylpyridinium) carbazole diiodide (o-BMVC), showed a large contrast in binding affinity to DNA of ~107 for G4s and ~105 for duplexes. Moreover, the fluorescent decay time of o-BMVC is longer (?2.4 ns) upon binding to most G4s such as G-rich sequences in telomeres and some promoter oncogenes, while the decay time is shorter (~1.2 ns) upon interaction with duplex structures such as linear duplexes

  • Surface functionalization and analysis of nanomaterials towards modification of their properties
    Speaker
    Graham Dawson
    Jiaotong Liverpool University
    China
    Abstract

    Photo-catalyst materials which are suitably stable often have large band gaps, and can only be activated by UV light. Surface functionalization by organic molecules is a mild, efficient and green method to alter the photo-catalytic activity of semiconductors. Our recent research has involved the synthesis and modification of novel inorganic nanostructured materials in order to exploit their properties in visible light active photocatalytic systems. We have shown that self-assembled surface modification by organic molecules imparts trititanate nanotubes with stable, recyclable photocatalytic activity under visible light illumination. Using solid state NMR, XRD and Mass spectroscopy, we have recently been looking into the arrangement of the organic molecules on the nanotube surface. Surface Enhanced Raman Scattering (SERS) is a powerful analytical technique for chemical sensing of trace amounts of analyte, providing in-depth structural information. Once the molecule has been analyzed, in order to be reused, the surface molecule must be removed. Self-cleaning under UV or visible light is a promising method for this. We have incorporated photo-catalytically active titanate nanotubes with high surface area together with silver nanoparticles, rendering it SERS active, thus creating a self-regenerating SERS active nanocomposite material.

  • TiO2 based nanoparticles as solid support for chemiluminescence detection: A range of analytical applications
    Speaker
    Entesar H
    Kuwait University
    Kuwait
    Biography

    Entesar H completed her PhD in 2013 from Hull University, UK. She is an Assistant Professor at Kuwait University, Kuwait. Her research focuses on nanomaterials synthesis and applications for Forensic and Analytical Applications.

    Abstract

    This work describes a novel approach for analytes detection using Ru(bpy)3 2+-Ce(IV) chemiluminescence (CL). Herein, we report the synthesis, characterization and application of a new type of hybrid nanoparticles (NPs). Mesoporous TiO2- Ru(bpy)3 2+ NPs were prepared using a modified sol-gel method by incorporating Ru(bpy)3 2+ into the initial reaction mixture at various concentrations. The resultant bright orange precipitate was characterized via: TEM, N2 sorptometry, ICP-OES, Raman and UV-Vis techniques. For comparison purposes, the concentration of Ru(bpy)3 2+ incorporated in the NPs was quantified and compared to the same concentration of Ru(bpy)3 2+ in solution in terms of the CL response. The results showed this type of hybrid material exhibited higher CL signal compared to the liquid phase due to the enlarged surface area of the TiO2- Ru(bpy)3 2+ NPs. The solid-state system was optimized using oxalate as a model compound. The amount of TiO2-Ru(bpy)3 2+ NPs and the effect of the oxidant flow rate were investigated. Subsequently, the optimized system was used to detect imipramine and bromazine. A linear range was obtained for both drugs at concentrations 1-100 pm. This approach is considered simple, low cost, facile and can be applied to a wide range of analytes.

Mass spectrometry | Electrochemical analysis | Spectroscopy
Chair
Co-Chair
Speaker
  • Rapid determination of u-236 in the soil contaminated by the fukushima daiichi nuclear power plant accident using single extraction chromatography combined with triple-quadrupole inductively coupled plasma-mass spectrometry
    Speaker
    G S Yang
    Hirosaki University
    Japan
    Biography

    Guosheng Yang obtained his PhD from Institute of Chinese Academy of Sciences (CAS) in 2012. After working in the National Institutes for Quantum and Radiological Science and Technology, Japan (2012-2014) and CAS, China (2014-2015), he is working in the Institute of Radiation Emergency Medicine, Hirosaki University, Japan mainly to develop novel mass-spectrometric methods to measure trace radioisotopes (135Cs, 236U, 129I, 90Sr, Pu isotopes).

    Abstract

    Method Development for 236U in Soil Based on use of the new generation of triple-quadrupole ICP-MS (ICP-MS/MS), a novel technique for measuring 236U activities and 236U/238U ratios in soil has been developed. This simple method incoporated two procedures: a total dissolution with HF + HNO3 + HClO4 followed by single DGA chromatographic separation (Figure 1). The analytical accuracy and precision of 236U/238U ratios, measured as 236U16O+/238U16O+, were validated by using the reference materials IAEA-135, IAEA-385, IAEA- 447, and JSAC 0471[1]. U Isotope in the Soil Contaminated by the FDNPP Accident For 46 soil samples lightly and heavily contaminated as 134Cs by the FDNPP accident, the 236U/238U isotopic ratio ((0.99?13.5)×10- 8) was comparable with those of global fallout values found in surface soil in Japan [2, 3], indicating the release of radioactive U from the FDNPP accident was a trace amount. References [1]Yang et al. (2016) Anal. Chim. Acta 944, 44-50. [2]Sakaguchi et al. (2009) Sci. Total Environ. 407, 4238–4242. [3] Sakaguchi et al. (2010) Sci. Total Environ. 408, 5392–5398.

  • Resonant X-ray emission spectroscopy for analysis of platinum anti-cancer complexes and their interaction with biomolecules
    Speaker
    Joanna Czapla-Masztafiak
    Polish Academy of Sciences
    Poland
    Abstract

    Statement of the Problem: The accidental discovery of the anticancer properties of cisplatin and its clinical introduction in the 1970s paved the way for the use of platinum based metallodrugs in chemotherapy. Second-generation analogues (e.g. carboplatin) were discovered shortly after. However, the clinical introduction of new anticancer metallodrugs has slowed down dramatically, especially considering the number of new drugs synthesized each year. Probably, the most critical factor for this slow progress is the inability to elucidate in a timely manner how metallodrugs induce tumor death, precluding the rational development of new derivatives with enhanced anticancer capabilities. Most chemotherapeutic agents exert their antitumor effect by damaging DNA and its replication machinery. Therefore, the correlation between the covalent bonding to DNA and the cytotoxicity of the metal complex remains a central step in the search for new anticancer drugs. Methodology & Theoretical Orientation: Herein, we report a strategy to follow the chemical structure and coordination of platinum-based antitumor drugs by DNA under physiological conditions, namely by means of in situ resonant X-ray emission spectroscopy (RXES). RXES is an atom specific photon-in photon-out scattering technique which avoids the tedious steps of extraction and crystallization required by conventional X-ray techniques. Conclusion & Significance: The spectroscopic method proposed by us was successfully used to validate the mechanism of action of cisplatin as well as elucidate the DNA binding of Pt103 compound that exhibits cytotoxic activity. Moreover, we showed that RXES can be used to unveil the electronic structure of metallodrugs with high resolution and sensitivity and to disentangle differences in the electronic structure of the metal canter induced by a secondary ligand stereochemistry.

  • First-principles theoretical investigation of graphene for sensor applications
    Speaker
    Yoshitaka Fujimoto
    National University in Tokyo
    Japan
    Biography

    Fujimoto received his PhD degree in Engineering from Osaka University, Japan. After receiving his PhD he moved to the University of Tokyo. Then, he joined Department of Physics, Tokyo Institute of Technology as an Assistant Professor. His research interests include electronic properties of surfaces/interfaces of semiconductors and atomic-layered materials. He has published over 50 technical articles in peer reviewed journals, reviews, book, book chapters, etc. and has served as referee of many international journals, organizer and committee in conferences.

    Abstract

    Ever since the successful exfoliation of graphene from multilayer graphite, graphene has received much interest from the viewpoints of fundamental physics and relevant applications in nanoelectronics because it shows various unique properties. Specifically, due to its extremely high carrier mobility, graphene is a potential device material for next-generation nanoelectronics. One of the effective ways to control the electronic properties of graphene is to dope with heteroatoms. Furthermore, substitutionally doped graphene can often enhance its chemical reactivity. Thus, doped graphene is also a good candidate for promising sensor applications because of the high carrier mobility as well as the high sensitivity. I will talk aboutm our theoretical works of chemical doping as well as gas adsorption including environmentally polluting gases effects on the stabilities and the electronic properties of graphene layers based on the first-principles electronic-structure study within the density-functional theory

  • Applications of near infrared and Raman spectroscopy for the analysis of counterfeit medicines
    Speaker
    K Dégardin
    Roche
    Switzerland
    Biography

    Klara Dégardin is working at Roche Pharmaceuticals in Switzerland, and is responsible for the Anti-Counterfeiting lab. She is holder of a master’s degree in Chemistry and of a PhD in forensic science. She has been working at Roche since 2007, and within the complaints and counterfeits group has specialized in various analytical methods like Raman and near infrared spectroscopy.

    Abstract

    Counterfeiting is a crime with dreadful consequences, especially in the case of medicines. All type of counterfeits can be found, from the ones devoid of Active Pharmaceutical Ingredient (API) to under dosed medicines. Fast and reliable analyses are consequently necessary to confirm the cases and evaluate the risk encountered by the patients. Near Infrared Spectroscopy (NIRS) and Raman spectroscopy present many advantages for that purpose. There are indeed both fast, nondestructive methods, that provide chemical information about the analysed samples. The advances in technology enabled their miniaturisation and therefore their use on the field for even faster analyses. Thanks to chemo-metric tools, the chemical signature of a suspect sample can be rapidly compared to the genuine references, providing a fast yes/no answer. Three applications will be presented for the analysis of counterfeit medicines. The first methods that will be presented consist of the NIR identification with a lab instrument, using different chemo-metric models, of all the tablets produced by Roche, which represents 30 pharmaceutical products. The described method will also be applied to the detection of counterfeits of these products. The performance of two NIR handheld spectrometers will then be presented for the analysis of counterfeited tablets on the field. The complementarity of NIR with Raman spectroscopy will finally be illustrated through examples of spectral analysis of both solid and biological products.

  • Interrupted amperometry: A new ultrasensitive electroanalytical method
    Speaker
    Daria V Navolotskaya
    Saint-Petersburg State University
    Russia
    Biography

    Daria Navolotskaya completed PhD from Saint-Petersburg State University in 2013. She is currently working as a Senior Lecturer in the department of Analytical Chemistry at the same institution.Professor Sergey Ermakov is the head of the department of analytical chemistry at Saint-Petersburg State University. He has published more than 40 papers in reputed journals

    Abstract

    Interrupted amperometry is a new technique for diffusion current measuring. The extremely high sensitivity is achieved due to the special approach to the signal-to-noise ratio enhancement. Conventionally, the signal is associated with the diffusion controlled faradaic current. Capacitive current is usually referred to the noise. In interrupted amperometry, capacitive current is included in analytically useful part of the signal as well as faradaic current. Technically this is realized by adding a switcher to the conventional electrical circuit for amperometric measurements. The switcher locks the circuit for the period of time tl and then opens the circuit for the period of time to. Opening (or interrupting) and locking of the circuit are repeated periodically during the entire experiment. The average measured current is defined as: Im= T/tl (Id + ?Ii) where, T=tl+to is the period of switching, Id is the diffusion current and Ii are interfering currents. If the T/tl ratio is of several orders, for example when tl=100 ?s and T=100 ms, the measured current also exceeds the diffusion current for several orders. Analytical possibilities of the proposed technique were investigated via direct determination of iron (III), Cd (II), Pb (II) ions, phenol and hydroquinone in aqueous solutions; determination of dichromate ion in titration mode; and determination of oxygen using a Clark-type sensor.

  • Electrochemical sensing of analytes using conducting polymers
    Speaker
    M V Sangaranarayanan
    Indian Institute of Technology Kharagpur
    India
    Biography

    M V Sangaranarayanan obtained his PhD from the Indian Institute of Science Bangalore and was an Alexander von Humboldt Fellow with Prof. Dr. Wolfgang Schmickler subsequently. He is presently employed as a Professor at the Department of Chemistry, Indian Institute of Technology Madras, Chennai. He has published nearly 120 papers in refereed Journals and co-authored two textbooks. His research interests are in electron transfer theories, conducting polymers, electrochemical supercapacitors and biosensors.

    Abstract

    The electrochemical sensing of biologically important compounds is a frontier area of research in analytical, medicinal and environmental chemistry. The electrochemical sensing techniques using conducting polymers are robust and versatile. Among various sensing applications of conducting polymers, enzymatic and non-enzymatic sensing of glucose, urea, dopamine etc deserve mention [1]. Conducting polymers extensively investigated in this context encompass polyaniline and polypyrrole. These can be prepared using various types of surfactants so as to yield impressive nanostructures, with improved sensitivity and selectivity. The sensing of glucose using polyaniline nanofibers has been demonstrated using cyclic voltammetric, amperometric and impedimetric analysis [2] with impressive detection limits and calibration range. The potentiodynamic polymerization of pyrrole on Pt is shown to yield non-enzymatic sensors of urea [3]. The sensing of other compounds such as Levo-thyroxine[4], dopamine etc will also be highlighted.

  • Fluorescence quenching and diffusion within Li salt added ionic liquid media
    Speaker
    Anu Kadyan
    Indian Institute of Technology-
    India
    Biography

    Anu KadyanIndian was Research Scholar at Institute of Technology, New Delhi Department of Chemistry Physical Chemistry, Spectroscopy

    Abstract

    In the fast-growing world with the ever-increasing need for alternative solvents, ionic liquids are being explored widely in almost all areas of chemistry. Ionic liquids are room-temperature molten salts, composed of ions with notable physicochemical properties, such as, good thermal stability, high solubility, negligible vapor pressure, and non-flammability, among others. In the current energy scenario, lithium-ion batteries have proven to be a promising choice for mobile applications. But to expand its applications to large-scale, we have to cope-up with some of the limitations. Thermal stability is a major issue in the currently used electrolytes, in lithium ion batteries. While the organic solvents had their own limitations, ionic liquids, because of their desirable properties, have drawn much attention from researchers as alternative electrolytes for lithium-ion batteries. To further develop and improve this new alternative class of (ionic liquid + Li salt) electrolyte system for industrial and commercial purpose, knowledge of diffusion within such systems is of utmost importance. We present a detailed investigation of fluorescence quenching of a model solute pyrene by an electron/charge acceptor quenching agent nitromethane dissolved in [1-ethyl-3-methylimidazolium bis(trifluoromethyl sulfonyl)imide ([emim][Tf2N]) + lithium bis(trifluoromethyl sulfonyl) imide (LiTf2N)] mixtures in the temperature range (298.15 to 358.15 )K. Various equilibrium quenching constants as well as bimolecular quenching rate constants are obtained and related to the diffusion behavior within ([emim][Tf2N] + LiTf2N) system. The result is correlated with the results from fluorescence correlation spectroscopy using a different probe. Details of diffusion behavior showing versatility of (ionic liquid + Li salt) systems are established.

Day 2

KEYNOTE SPEAKERS
  • The gas chromatographic analysis of the reaction products of the partial isobutene oxidation as a two-phase process

    Helmholtz-Zentrum Dresden-Rossendorf
    Germany
    Biography

    Thomas Willms obtained his PhD at the University of Greifswald in 1999 and completed postdoctoral studies at the Helmholtz-Zentrum Dresden Rossendorf and in industry in Paris. In 2007, he joined the GRS Brunswiek and then moved to Helmholtz-Zentrum Dresden Rossendorf. Dr. Willms‘s group currently investigates the oxidation of hydrocarbons with the aim to improve the energy efficiency. His main responsibilities are improving processes and analytics including radical reactions, hydroperoxides and peroxides to reduce product losses.

    Abstract

    The partial oxidation of isobutane to t-butyl hydroperoxide (TBHP) has been studied analytically for the first time as a two-phase process in a capillary micro reactor. In order to obtain detailed information on products, yield, selectivity and reaction pathways, the products have been analysed by GC-MS. An Rxi-05-ms column and a PTV-injector have been used to separate the liquid products. The liquid products identified by MS were TBHP, di-t-butyl peroxide (DTBP), t-butanol (TBA), and propanone as main products as well as further by-pro¬ducts e.g. methanal, isopropanol, isobutanol and isobutanal in minor quantities. The liquid products have been obtained by quenching the reaction and vaporizing the isobutane afterwards by pressure reduction using a mass flow controller allowing a constant mass flow. The gaseous phase has been also analysed. Apart from the educts, isobutene has been found.

  • New trends in high-resolution mass spectrometry use for drug metabolism & pharmacokinetics

    Janssen R&D
    Belgium
    Biography

    Filip Cuyckens is a Scientific Director & Fellow at Janssen R&D in Beerse, Belgium. He is responsible for Analytical Sciences in the Pharmacokinetics, Dynamics & Metabolism (PDM) Department. Analytical Sciences PDM consists of Bio-transformations, focusing on metabolite profiling and identification of discovery to late development compounds, and Discovery & Exploratory Bioanalysis, focusing on quantification of drug candidates, metabolites and biomarkers in biological matrices. He earned a Pharmacist Degree in 1998, a degree in Industrial Pharmacy in 2002 and a PhD in Pharmaceutical Sciences in 2003. He has (co-) authored more than 60 publications, is a Member of the Associate Editorial Board of Rapid Communications in Mass Spectrometry and Board Member of the Belgian Society for Mass Spectrometry

    Abstract

    High-Resolution Mass Spectrometry (HRMS) is already for many years, the analytical technique of choice for metabolite profiling and identification. While HRMS systems used to be utilized only by a few highly experienced mass spectrometrists, the performance improvements, as well as reduction in price and foot print and improving user friendliness made in the last decade, resulted in an ever growing popularity of this technique in different application areas. The new generation highresolution mass spectrometry (HRMS) systems, now also, offer the right performance for quantitative analyses, i.e., sensitivity, dynamic range, resolution, accuracy and scan-to-scan reproducibility, making them a worthwhile alternative for the ‘golden standard’ triple quadrupole MS systems. This provides a huge potential since quantitative and qualitative (quan-qual) information can be obtained from one analysis but also requires a different mindset and expertise to make the right choices and compromises to obtain the best results. The advantages and challenges of quantitative HRMS and quan-qual analyses will be discussed. While more and more smaller, cheaper and user friendly HRMS systems are available for quantitative and quan/ qual analyses, the high end HRMS instruments are further advancing in MS resolution or providing additional capabilities; thanks to combinations with other analytical techniques such as ion mobility separation and infrared spectroscopy.

Spectroscopy | Separation Technique
Chair
Speaker
  • Effect of laser-induced shockwave on molecules and particles in solution
    Speaker
    Nobuyuki Ichinose
    Kyoto Institute of Technology
    Japan
    Abstract

    Focusing of a nanosecond laser pulse (?200 ?J) into aqueous solutions with an objective lens generates a high temperature plasma by dielectric breakdown, which induces generation of shockwave. Propagation of the shockwave with a high pressure causes linear and non-linear effects on the solute or dispersed particles. Time-resolved fluorescence spectroscopic observation under microscope has revealed that the shockwave affects local concentration of solutes due to a sub-mm movement of the molecules/particles with a near-sonic velocity in water. Combination of a ?100?m capillary to confine the shockwave propagation into one-dimension and a collagen gel to control the holding and releasing of the loaded molecules/particles made their movement give a spot as if they were brought by a laminar flow. The distance travelled of a few tens to hundreds ?m by the fluorescent-labeled proteins, DNAs, and polysaccharides or CdSe nanoparticles was found to be molecular type- and sizedependent. This technique (laser-induced shockwave chromatography) can avoid unwanted adhesion onto the solid stationary phase and will be applicable to prompt analysis to study aggregation/polymerization phenomena of biomolecules

  • Synthetic steps towards reversible chalcogen-based sensing of essential neurodegenerative disease factors
    Speaker
    David G Churchill
    Korea Advanced Institute of Science and Technology
    South Korea
    Biography

    David G. Churchill obtained a BS degree in Chemistry at the University at Buffalo(NY) while performing X-ray crystallographic studies. He then studied under professor Gerard (Ged) Parkin at Columbia University (NY). After his PhD, he served as a postdoctoral fellow for professor Kenneth N. Raymond in the Department of Chemistry at UC Berkeley (CA). He started his academic career in South Korea since 2004 and then became full professor at Korea Advanced Institute of Science and Technology (KAIST) in 2017.

    Abstract

    The chemical etiology of neurodegenerative diseases, is multifactorial and relates to proteins, biomolecules, as well as small soluble analytes including metal ions and ROS. The over-abundance of ROS/RNS could be an indication of Alzheimer’s and/or Parkinson’s disease (PD). Recent articles by us and other researchers have begun connecting the dots of this small molecule chemistry. There is an incredible interest in preparing next-generation (e.g. ROS) probes that are reversible, sensitive, and also robust. Hypotheses involve also discrepancies in metal ion concentrations in various regions the brain; some metals are redox active. Concentrations and the innate chemistry of selenium for example may connect to proposed/tentative etiology of dementia. For all of these reasons and more, we feel that the pursuit of studying, e.g. organoselenium chemistry in this context will be fruitful for years to come. In this oral presentation and discussion, selenium, a key element in the redox chemistry of life and for its ability to engage in catalysis, is presented and debated in terms of diagnosis (probing), as well as potentially in therapy. To-date, the role of fluorescence and fluorescent molecules in diagnosis, treatment, as well as in biomedical research, has great current medicinal significance; this is the focus of concentrated effort across the scientific research spectrum. Inparticular, organoselenium and/or organosulfur molecules show great promise in the detection of reactive oxygen/nitrogen species (ROS/RNS) - key factors in ageing/neurodegenerative disease in living systems. The boron dipyrromethene (BODIPY) system is a versatile class of fluorescent dye; it is commonly used in labelling, chemosensing, light-harvesting, and solar cell applications due to the many compelling characteristics, including an intense absorption profile, a sharp fluorescence emission spectrum, and high fluorescence quantum yield. As part of our ongoing effort to study chalcogenide systems, dithiomaleimideand phenylselenide probes (among many others) have been designed, synthesized and characterized. Commonly, fluorescence is quenched by photoinduced electron transfer (PeT) mechanism. These probes show a “turn-on” fluorescence response upon reaction with ONOO- (BDP-NGM) and HOCl (Mes-BOD-SePh) with significant increase in emission intensity with fast response to ROS/RNS. Related studies with superoxide have also been published. Live cell imaging showed that the current probes can be used for the selective detection of ROS and RNS in living systems.

  • Forensic applications of chiral and stable isotope analysis
    Speaker
    Sherlock Tai
    University of Glasgow
    United Kingdom
    Biography

    Sherlock Tai is currently a PhD student in Forensic Medicine and Science, University of Glasgow, member of RSC, Chartered Society of Forensic Science and The Forensic Isotope Ratio Mass Spectrometry Network. His research is about Forensic Chemistry and Instrumental Analysis and he is interested in utilizing profiling techniques such as stable isotope and chiral analysis to identify possible sources of crime scene evidence

    Abstract

    In a forensic investigation, identification of the source of physical evidence and the actual chemical composition are important. Two types of identification techniques which may be suitable for chemical source evaluation, namely chiral and stable isotope analysis, are introduced in this presentation. In many chemical or biochemical reactions, selectivity exists between a pair of enantiomeric reactants, the relative amount of an enantiomeric pair may therefore be different depending on the source. On the other hand, isotopic fractionation occurs during every physical, chemical and biological process, causing natural variation of stable isotopic abundances of chemicals in different sources to occur. Therefore, the stable isotopic ratio can also be a signature of chemical source. These two techniques are found to have potential on providing useful information in a wide range of forensic and environmental applications (crime investigation, drugs, contamination, etc.) with many examples found within the literature. In our current work, the techniques were applied to analyse synthetic cathinones, which are novel psychoactive substances synthesized by clandestine laboratories. These substances are thus concerned by law enforcement agencies worldwide and legislation has been set up in many countries, such as the Psychoactive Substance Act 2016 in UK

  • Mass spectrometry: A complementary tool to ELISA for allergen detection
    Speaker
    M Planque
    University of Namur
    Belgium
    Biography

    M Planque holds a Master’s degree in Chemistry. She started her PhD in 2014 at CER Groupe (Health Department) and at the University of Namur in Belgium. She is currently working on the sensitive detection of allergens by ultra-high-performance liquid chromatography coupled to tandem mass spectrometry.

    Abstract

    Food allergies rise increasingly over the last decades. To protect themselves, food customers must exclude the allergenic food.m Unfortunately, unintentional contaminations in finish products are still possible due to cross-contamination during food production, and food storage. To help producers, food laboratories developed methods for the protection of allergic customers. Most contaminations of food products by allergens are determined by enzyme-linked immunosorbent assay (ELISA). However, high-baked allergens in food products are sometimes hardly detected by ELISA. Ultra-high-performance liquid chromatography coupled to tandem mass spectrometry recently developed allows a highly specific and sensitive detection of processed allergens in food products. The establishment of a UHPLC-MS/MS method is expensive compared to ELISA method. Both methods present advantages and disadvantages, but, they are complementary. The guideline SMPR 2016.002, published in 2016, is dedicated for UHPLC-MS/MS methods. Food products selected in this guideline will be analyzed by ELISA and UHPLC-MS/MS and compared. This study will present the complementarity of UHPLC-MS/MS and ELISA method for a better use and comprehension of methods for the detection of allergens.

Day 3

KEYNOTE SPEAKERS
  • Metals and immunity: explorations of a biological hexahistidine site

    Massachusetts Institute of Technology
    USA
    Biography

    Elizabeth M. Nolan is an Associate Professor of Chemistry at MIT. Her research group investigates human host-defense peptides and proteins, and the bioinorganic chemistry the host-microbe interaction and infectious disease

    Abstract

    Metal-sequestering innate immune proteins participate in the host/pathogen interaction. The S100 protein family includes calprotectin (S100A8/S100A9), psoriasin (S100A7), and S100A12, and these proteins exhibit antimicrobial activity that results from their ability to chelate transition metals in the extracellular space and thereby reduce the availability of essential metal nutrients to pathogens. Calprotectin is a versatile metal-sequestering protein that can capture a number of divalent firstrow transition metals at an unusual hexahistidine site, whereas psoriasin and S100A12 can selectively deplete zinc. Recent analytical, biochemical, and biophysical studies that address the coordination chemistry and host-defense function of these abundant human proteins with focus on the hexahistidine Zn(II) site of human calprotectin will be presented

Mass Spectrometry | Analytical Techniques for Clinical Chemistry | Separation Technique
Chair
Co-Chair
Speaker
  • Application of internal standard method for determination of 3D-transition metallic elements in flame atomic absorption spectrometry using a multi-wavelength high-resolution spectrometer
    Speaker
    Kazuaki Wagatsuma
    Tohoku University
    Japan
    Abstract

    Flame Atomic Absorption Spectrometry (FAAS) is a technique, which has been extensively applied for the quantitative determination of different elements in inorganic materials. A particular element can be quantified only once for measurement with the help of a conventional atomic absorption spectrometer; whereas, by using a spectrometer system comprising of a xenon-lamp, continuum light source and an echelle-type spectrograph, it is possible to conduct sequential multi-element and multi-wavelength analysis, thus enabling the FAAS measurement over a certain wavelength range simultaneously. Due to this superior performance, an internal standard method, which can correct the physical interference in the solution sample as well as a long-time drift of the measurement system, can be properly employed, which leads to an improvement in the analytical precision of FAAS. In this study, selection criteria of an internal standard element which could be applicable for the measurement of 3D transition metals, such as Fe, Ni, Ti, were investigated in details, indicating that platinum-group elements could be suitably selected for the internal standard method. In Ti-Pd, Ni-Rh, and Fe-Ru systems, chosen as typical combinations, several variances of the analytical results; for instance, a variation in aspirated amounts of sample solution and a short-period drift of the primary light source, could be corrected and thus reduced, when the absorbance ratio of the analytical line to the internal standard line was measured.

  • Simultaneous sensing of ascorbic acid, dopamine, uric acid and L-tryptophan using AgNPs, graphene oxide and poly (L-Arginine) composite
    Speaker
    Gözde Aydogdu T?g
    Ankara University
    Turkey
    Biography

    Gözde Aydogdu T?g, Ankara University, Turkey

    Abstract

    Electro-analytical methods are routinely used in analytical applications and clinical investigations to determine the concentration of biological compounds in human body fluids. Ascorbic acid (AA), dopamine (DA), uric acid (UA) and L-tryptophan (L-Trp) play critical roles in human metabolism, central nervous and renal systems. Abnormal concentration levels of these biomolecules can cause serious health problems such as mental illness, cancer, Parkinson’s disease, hyperureaemia and gout. It is known that AA, DA, UA and Trp usually co-exist in biological samples such as serum and urine. Therefore, it is highly desirable to develop a sensitive method that can determine these biomolecules simultaneously in diagnostic research and analytical applications. However, the oxidation potentials of these compounds are too close to be separated at bare electrodes owing to their overlapping signals. Recently, metal/metal oxides nanoparticles have received great attention as a modifier material in developing electrochemical sensors due to their excellent properties such as high electron transfer ability, easy synthesis and small size. Graphene oxide (GO) which has a layered structure with a large specific area has been extensively used in the recent years for bio-sensing applications. Nowadays, graphene/conducting polymers composites have been considered as one of the most promising functional components due to their good electrical conductivity, chemical stability and high electrochemical capacity. Electropolymerization of amino acids have gained great attention in the field of sensors/biosensors. Among the poly (amino acids), poly (L–arginine) (P (Arg)) has attracted great attention in constructing biosensors owing to its functional –NH2 and –COOH groups and it could electrostatically interact with negatively charged groups of GO. In this study, a composite glassy carbon electrode (GCE) based on AgNPs, GO and P (Arg) was prepared for the determination of AA, DA, UA and L-Trp. The composite was characterized by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS) and scanning electron microscopy (SEM). All compounds can be well separated by their different peak potentials and they can be simultaneously detected in the quaternary mixture. Moreover, this proposed sensing strategy revealed excellent stability and reproducibility. The potential application of the modified electrode for sensing these compounds in human urine samples was also investigated.

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