Scientific Program

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Day 2 :

Euro Mass Spectrometry 2017 International Conference Keynote Speaker Achille Cappiello photo
Biography:

Achille Cappiello is a professor of Analytical Chemistry at the University of Urbino in Italy, He studied at the University of Rome La Sapienza and after a two-year appointment as Post Doctoral Associate at the Massachusetts Institute of Technology, supervised by Professor Klaus Biemann, he began to engage in the field of LC-MS. Professor Cappiello is the director of several projects dealing with LC-MS instrument development and design with some of the major manufacturers. He published more than 100 scientific articles with an international circulation including the top journals in the field such as “Analytical Chemistry” and “Mass Spectrometry Reviews”.

Abstract:

A novel liquid chromatography-mass spectrometry (LC-MS) interfacing concept is presented and discussed. The new interface design is called “Liquid-EI”, LEI to distinguish it from previous attempts. In a LEI interface, vaporization of the HPLC eluate is carried out inside a suitable, independent micro-channel right before entering the ion source. An inert gas flow carries the gas phase molecules into the ion source. This approach moves the solute vaporization event immediately outside the ion source into a more suitable space in terms of dimensions, temperatures and surface materials, and free of sensitive components and electric potentials. The pressure drop and temperature gradients between LC and MS can be carefully monitored and controlled to enhance analyte response and reduce band broadening and/or solute carryovers. Preliminary results, carried out using an Agilent 7010 QqQ mass spectrometer and 5975 single quadrupole, gave us an optimistic impression, especially when the vaporization micro-channel was covered with a ceramic layer. Proof of concept and detailed description of the interface are presented. Preliminary experiments were conducted using PAHs (2-6 rings) and other compounds of environmental interest with and without column separation. Real world samples were analyzed using LEI with particular emphasis to address issues on identification of metabolites at low levels where mass spectral quality using high resolution accurate mass (HRAM) can be an issue and NMR may prove challenging, and further, complex sample matrix (soil, vegetable, food and other bio matrices, etc..) can give additional difficulties.

Euro Mass Spectrometry 2017 International Conference Keynote Speaker Magnus S. Magnusson photo
Biography:

Magnus S Magnusson, Research Professor. PhD in 1983, University of Copenhagen. Author of the T-pattern model focused on real-time organization of behavior and has co-directed DNA analysis. Numerous papers and invited talks at mathematical, neuroscience and proteomic conferences and at universities in Europe, USA and Japan. Deputy Director 1983-1988, Anthropology Laboratory, Museum of Natural History, Paris then repeatedly invited temporary Professor in psychology and ethology at the University of Paris (V, VIII & XIII). Since 1991, Founder and Director of the Human Behavior Laboratory, University of Iceland. Since 1995, he is in formalized collaboration between 24 universities based on “Magnusson’s analytical model” initiated at the Sorbonne, Paris.

Abstract:

Hundreds of millions of humans adhering to ancient texts, reject all "western" science, while scientifically educated modern humans seem to generally accept that Man descends not only from other animals, but also from the Big Bang, atoms, molecules and single cell organisms. Similarities of structure and function are evident between the social life styles of distantly related organisms such as social insects and modern humans. Moreover, self-similarity is also found such as between human cities and the cities of proteins, sometimes even called "Cell City" because of the striking resemblance. In a fractal universe, omnipresent self-similarity should probably not be a surprise and will here be empirically exemplified through a particular kind of dynamic (real-time) statistical self-similar (fractal) patterns, T-Patterns, found in interactions of humans and brain neurons, while resembling patterns on DNA and proteins.  The self-similarity relating the cities of proteins and the human bodies (cities of cells) that are the citizens of human mass-societies, suggests that knowledge of life in the fundamental brain-less mass-societies of protein cities may provide essential ideas and insights for the understanding of the only and recent large-brain mass-societies; those of modern humans with large brains inherited from a recent small-group past. A possible new understanding of, among other, religion, is suggested as a means to reduce the discrepancy and deal with issues in mass-social emergence.

Keynote Forum

Eduard Rogatsky

Wadsworth Center, USA

Keynote: Root causes of LC/MS data variability
Euro Mass Spectrometry 2017 International Conference Keynote Speaker Eduard Rogatsky photo
Biography:

Prof. Rogatsky serves as the Editor-in-Chief for the Journal of Chromatography and Separation Techniques (OMICS publishing group). During the last 10 years (from 2005) he has published over 30 scientific papers in per-reviewed journals (mostly as the first author) and has presented over 50 posters and lectures. Overall, he has made more than a hundred scientific presentations and publications. Eduard completed his M.Sc. in physical chemistry at Belarus State University (former USSR) in 1990. He completed his PhD in bioanalytical chemistry (Bar-Ilan University, Israel) in 1998. At the end of 1999, he started his post-doctorate at Albert Einstein College of Medicine and became a faculty member since 2001 and was a mass spectrometry director at the Biomarker Analytical Resource Core. From October 2015 Dr. Rogatsky is a supervisor of the Chemical Threat Laboratory in the Division of Environmental Health Sciences at Wadsworth Center, Albany NY, USA and continue to be an Adjunct Professor at Albert Einstein College of Medicine.

Abstract:

In a past decade in a literature were addressed different methodological questions, related to data variability between immunoassays and LC/MS methods (during clinical assay standardizations studies). However, reasons of inter-lab proficiency testing variability, performed only on LC/MS instruments typically are not discussed. While a pipetations inaccuracy limit is typically within 3% interval, reported proficiency testing results produced by well validated LC/MS methods, could be exceeding 20% bias or ± 3S consensus interval, even if the same method and same instrument brand were used in other laboratories. I present case studies demonstrating impact of calibration curve design, instrument settings, LC and MS instrumental conditions and analyte source chemistry on test results of specimens, blanks and quality controls.

Euro Mass Spectrometry 2017 International Conference Keynote Speaker Wenjie Cao photo
Biography:

Wenjie Cao received Ph.D. from Professor John Calvin Giddings’ Group at the University of Utah, Salt Lake City, UT.  Contributor to the book of the Encyclopedia of Chromatography and more than 20 publications and presentations in peer-reviewed scientific journals and international conferences.  Had worked for Huntsman Polymers Corp, Sealed Air Corp, and DuPont, as a Research Investigator, for 14 years in USA before joined SABIC in 2012.  Now the Technical Leader of the Chromatography and Wet Lab and a Staff Scientist of the Analytical Department of the SABIC Technology Center at Riyadh, have filed six patents and delivered talks and made seminar presentations in the ISPAC Symposium 2016 and in King Saud University etc. since joint SABIC Technology Center.  

Abstract:

This presentation is going to extend the comparison of ESI and APCI to MMI and APPI per some of the audiences’ request during the Q&A section of my presentation during the 2015 International Summit on Current Trend of MS in New Orleans. For the triple quadrupole LC-MS/MS instrument, the primary purpose or the most significant feature is the highest sensitivity among almost all, if not all, of the LC-MS/MS instruments by doing the Multiple Reaction Monitoring (MRM) testing.  Ionization efficiency, selectivity, adduct ion production are among the top parameters which affect the MRM testing and the sensitivity.   From ESI to APCI to MMI and APPI, this presentation will show the species and amount of adduct ions produced at each mode are quite different.  Some type of the adduct ions may complicate the MRM testing by decreasing the sensitivities while some other adduct ions may prevent any reliable MRM tests being performed.  Some examples will be presented to show how the typical adduct ions are produced in each mode from ESI to APCI and APPI, and how the typical adduct ions may complicate the MRM testing. The overall pros and cons, and the best ionization mode for some type of the targeted chemicals will be summarized for the different ionization techniques.  

Keynote Forum

K.W. Michael Siu

University of Windsor, Canada

Keynote: Gas-Phase Dehydration of Protonated Polyglycines
Euro Mass Spectrometry 2017 International Conference Keynote Speaker K.W. Michael Siu photo
Biography:

Dr. Siu then accepted a position as Research Associate with the Division of Chemistry at the National Research Council of Canada. Over the following 16 years, Dr. Siu held positions with the NRC as Research Officer, Institute for Environmental Research and Technology (formerly Institute for Environmental Chemistry) and Senior Research Officer, Institute for National Measurement Standards.  In 1998, Dr. Siu relocated to York University as Professor of Chemistry and NSERC/SCIEX (now AB SCIEX) Senior Industrial Research Chair in Analytical Mass Spectrometry.  He was the Founding Director of the Centre for Research in Mass Spectrometry. Dr. Siu was named Distinguished Research Professor in 2007; in July of 2005, he accepted the first of two, three-year appointments as the Associate Vice-President Research, Science and Technology at York University. Dr. Siu is recognized globally as a leader in the fundamentals as well as applications in the field of mass spectrometry.  He has coauthored more than 240 refereed articles, and he and his group have given in excess of 440 presentations of which 50% were in the invited, keynote or plenary category. 

Abstract:

Loss of water is a common reaction after collisional activation of protonated polypeptides.  We selected polyglycines as prototypical polypeptides for examination of the source of the water loss.  Polyglycines labeled with 18O at specific peptide linkages were custom-synthesized using Wang resin.  Protonated tetraglycine loses water predominantly from its first peptide linkage.  Loss of water from the second peptide linkage increases in abundance with increasing peptide length, and becomes the predominant channel in hexaglycine.  For tetraglycine, both density functional theory (DFT) calculations and infrared multiple photon dissociation (IRMPD) experiment strongly suggest that the dehydration product is formed by loss of water from the first peptide bond that results in a protonated imidazole-4-one (U.H. Verkerk et al. J. Phys. Chem. A 2011, 115, 6683; J.K.-C. Lau et al. Int. J. Mass Spectrom. 2012, 316, 268).  Preliminary DFT and collision-induced dissociation (CID) results continue to support this structural interpretation for the dehydration products of pentaglycine and hexaglycine that involve loss of water from the first peptide bond.  Those results that involve water loss from the second peptide bond suggest a series of rearrangement reactions prior to dissociation.  Our results thus far indicate multiple pathways of polyglycine dehydration that are competitive.

  • Renowned Speakers at Euro Mass Spectrometry 2017:

Chair

Speaker Slots are Available for Day 2

Speaker
Biography:

Dr. Rossitza Lazova trained in Dermatopathology with Dr. A. Bernard Ackerman.  She was an Associate-Professor of Dermatology and Pathology and Director of the Dermatopathology Fellowship at the Department of Dermatology at Yale University for 20 years. Currently she is a Director of Dermatopathology at the California Skin Institute in San Jose, USA.  Her main interest are melanocytic lesions and particularly Spitzoid neoplasms and melanoma.  Dr. Lazova founded the Yale Spitzoid Neoplasm Repository and introduced Mass Spectrometry Imaging as an ancillary method in the diagnosis of difficult melanocytic lesions.  Dr. Lazova has directed numerous sessions at national and international meetings in the US and throughout the world and has given hundreds of presentations worldwide.  She has over one hundred publications including two textbooks and numerous chapters.  She is on the editorial board of many reputable scientific journals.  Dr. Lazova served as Vice President of the International Society of Dermatopathology.

 

Abstract:

In a previous study we identified differences on a proteomic level between Spitz nevus (SN), a type of benign mole, and Spitzoid melanoma (SM), melanoma that histologically mimics SN. Five peptides, comprising a specific proteomic signature, were differentially expressed by the melanocytic component of SN and SM in formalin-fixed, paraffin-embedded tissue samples.  We sought to determine whether mass spectrometry imaging (MSI) could assist in the diagnosis and risk stratification of Atypical Spitzoid Neoplasms (ASN), lesions that show histologic features of both, benign SN and SM, and for which a definitive diagnosis of benign or malignant cannot be made with absolute certainty.

We performed MSI in a large series of cases of ASNs with known clinical follow-up.  In each case we compared the diagnosis rendered by MSI with the histopathologic diagnosis and also correlated the diagnoses with clinical outcome. Patients were divided into 4 clinical groups representing best to worst clinical behavior. The association among MSI findings, histopathologic diagnoses, and clinical groups was assessed.  When analyzing ASNs, for which neither melanoma nor nevus was favored histopathologically, MSI appeared to be more accurate in predicting the benign character of ASNs than histopathology and correlated better with their clinical behavior. Histopathology often overdiagnosed either atypical features or malignancy. We found a strong association between the diagnosis of SM by MSI and an adverse clinical outcome when clinical group 1 (no recurrence or metastasis beyond a sentinel node) was compared with groups 2, 3, and 4 (recurrence of disease, metastases or death). In addition, the diagnosis of SM by MSI was statistically strongly associated with adverse clinical behavior. MSI analysis using a proteomic signature may be able to provide more reliable diagnosis and clinically useful and statistically significant risk assessment of ASNs, beyond the information provided by histology and other ancillary techniques.

Speaker
Biography:

Yong-Xi Li has completed his PhD in Beijing Institute of Petroleum Research in China and Postdoctoral training at Cornell University, USA. Currently he is Executive Director at Medpace Bioanalytical Laboratories focusing on bioanalytical analysis, including TK, PK, ADA and Nab method developments, validations and sample analysis for small molecule, polypeptides, protein and antibody therapies. He has published more than 100 papers and one book in reputed journals and publishing house and serving as one of organizers in a biotech conference.    

Abstract:

Since Nicotine is like a neurotransmitter. With receptors they are involved in many functions in human. Rats were selected to simulate smokers, and distributions of Nicotine and Cotinine in tooth, alveolar bone and brain are investigated. Quantitative methods by LC-MS/MS are developed after extraction methods were established. Total of 18 SD rats had intraperitoneal injection once a day, then sacrificed after three months. Tooth, alveolar bone and brain were collected. Analytes and internal standards were extracted from tooth and alveolar bone using SPE procedure. Ground teeth was dissolved in HCl overnight. The analytes were spiked to liquidized tooth or bone for preparing calibration standards and QCs. Then neutralized sample was loaded on SPE, eluent was for analysis. Brain samples were homogenized, extracted using protein precipitation procedure. The LC-MS/MS analysis was carried out on Sciex 5500 LC-MS/MS system.  The chromatographic separation was achieved on C18 column (100 × 2.1 mm) with gradient operation. The MRM transitions on +ESI mode were monitored at m/z 163.1 ® 130.1 for nicotine, m/z 177.1 ® 80.1 for cotinine. Calibration range was from 5 ng/g to 1,000 ng/g. Preliminary results have shown that under dosing of 0.8 mg/kg, the highest distributions are: 19.8 ng/g in teeth, 20.1 in alveolar bone and 11.5 in brain for Nicotine, and notably, 25.9 in teeth→58.4 in alveolar bone→103 ng/g in brain for cotinine. Compared to the results from smoker teeth, the impacts on dental health are discussed from cotinine deposition acumination, and as well as brain neuro system. 

Speaker
Biography:

Dr Makhafola is currently the General Manager: Research & Development at Mintek. He worked as Lecturer in Analytical Chemistry at Technikon Northern Gauteng (now called Tshwane University of Technology) and University of Venda. In 2004 was appointed Director: Quality Assurance at Border Technikon (now called Walter Sisulu University). Dr Makhafola was the Director: Quality Assurance at the University of Venda until he joined University of Kwa-Zulu Natal as the Director Quality Promotion & Assurance in July 2010, part of his responsibility was to lead the World University Rankings project.  

Abstract:

Mycotoxins can be formed on crops in the field, during harvest, or during storage, processing, or feeding. Many different mycotoxins exist and they affect dairy cattle in many ways, the most important is perhaps immunosuppression. Symptoms of mycotoxins may be nonspecific and wide ranging which may include: reduced production, reduced feed consumption, intermittent diarrhea (sometimes with bloody or dark manure), reduced feed intake, thriftiness, rough hair coat, reduced reproductive performance including irregular oestrus cycles, embryonic mortalities. While mycotoxins can cause acute toxicity, they are more likely to cause chronic problems of increased disease and decreased milk production. Contamination of milk by aflatoxin can cause huge economic losses. Management of crops and feeds is important to reduce mycotoxin contamination.  Mintek, undertakes research and development which focuses on various nanostructured materials and nano-minerals and their application in health (including diagnostics and therapeutics) and water treatment. The organization also seeks to advance the field of food security and as a results we partner with the University of Johannesburg for the assessment exposure levels to mycotoxins among dairy cattle in the Mpumalanga and Kwa-Zulu Natal provinces using HPLC (ESI)-MS/MSn. The levels and nature of mycotoxins and some of their main metabolites in dairy feed, raw milk and urine samples collected from some dairy cattle farms are currently being assessed and will be discussed in detail. The research project aims to generate data to propose recommendation to the South African government on the threat of mycotoxins contamination to animal and human health. 

Speaker
Biography:

Patricia Dörr de Quadros has completed his PhD in Soil Science from Federal University of RS / UFRGS (Brazil) and University of Florida (USA), where studied soil microbial diversity and abundance of different environments, including agricultural soils from Everglades/FL and Brazil, and degraded soils after coal mining. She has 4 years of postdoctoral study on fuels biodeterioration and oily sludge biodegradation, having published more than 15 papers in reputed journals. In February 2017, she started a postdoctoral research in the University of Toronto / CA, about phytoremediation of hydrocarbon contaminated soils (natural oil soaked soils).

Abstract:

The bioremediation of hydrocarbon-contaminated environments involves management of both biotic and abiotic factors, such as aeration, pH, addition of nutrients, temperature, etc. Regarding soil bioremediation, previous studies showed that low cost practices including aeration and setting soil pH to 7.0, can stimulate the soil microbiota to degrade hydrocarbons. Petrochemical oily sludge is a dangerous waste generated by petroleum refinery, and its accidental spill into the natural environment (soil, ocean, rivers) causes injury to animals and humans, although for some bacteria it is no more than nutrients. It happens due to a huge genetic diversity that allows bacteria to degrade xenobiotic molecules throughout a large set of metabolic pathways. Considering it, why do not take advantage of this natural process? The study of bacteria that are able to degrade oily sludge quicker can help on managing environmental issues, through biodegradation and detoxification of toxic molecules. Hydrocarbon biodegradation research have increased due to GC-MS and advanced molecular biology approaches. The aims of this study were to evaluate the potential of a Bacillus cereus to degrade PAHs in vitro beneath three oily sludge concentration (0%, 1%, and 6%), and also, point out the metabolic pathways involved in the process. 34 metabolites involved with PAHs biodegradation were measured by CG-MS. It was detected that Bacillus cereus inoculation reduced about 70% of the oily sludge’s PAHs added initially. This knowledge allows the selection of optimal biotic and abiotic condition to enhance controlled bioremediation processes.

Speaker
Biography:

Professor Chu’s group has been innovative in advancing the understanding of radical-mediated protein oxidation. Their pioneering studies of the molecular mechanisms of pathological processes under oxidative stress have extended to biophysical, bioanalytical, and biomedical applications and drug discovery. They have made many inroads implementing and applying new multidimensional liquid chromatography/mass spectrometric hardware for novel research purposes. A faculty member in the Department of Chemistry at the University of Hong Kong since 2002, Chu is an editorial board member for the Journal of the American Society for Mass Spectrometry, Journal of Mass Spectrometry, Mass Spectrometry Letters. His research into biological mass spectrometry has crystallized over 100 refereed articles.

Abstract:

Herein we report the propensity of radical migration and hence isomerization, or there lack of, in four tripeptide structures (FGW) that differ only in their initial radical locations: the π-system of Trp, the indole nitrogen, the α-carbon of Gly, and C-4 of the Phe ring.  These radicals were generated by well-defined means and examined using tandem mass spectrometry.  The π- and the N-radical centered on Trp interconvert after collisional activation; by contrast, the α-radical and the ζ-radical (on Phe) retain their distinctness even after collisional activation.  Density functional calculations reveal a relatively low (31.1 kcal mol-1) barrier against interconversion between the π- and the N-radical, while interconversion between the α-radical and the ζ-radical exhibits much higher barriers, and these radicals will dissociate before they can interconvert.  This study illustrates the intricate balance between radical migration and dissociation as exhibited by the four isomeric tripeptide radicals.

Speaker
Biography:

Laure Menin received in 1997 her PhD degree in biochemistry, microbiology and cellular bioenergetics. She worked as a project manager in different Companies in Switzerland, first in the field of large-scale proteomics then in drug discovery and peptidomics analyses of insect hemolymph and venoms of poisonous animals. She is currently managing the Mass Spectrometry Facility of the Institute of Chemical Sciences and Engineering (ISIC) in EPFL, Lausanne. 

Abstract:

Top-down protein structural analysis, increasingly used to assess drug-protein binding sites, benefits from high-resolution and high mass accuracy offered by Fourier Transform MS/MS. To improve localization of post-translational modifications and FMN-binding sites on a 19 kDa membrane protein (FMP), we implemented the following workflow on Orbitrap FTMS platforms. First, to increase sensitivity and dynamic range, we acquire a number (up to 10) of consecutive LC-MS/MS experiments (using HCD) from the same sample. Second, we record in parallel both standard mass spectra in .RAW format using original on-board data processing system (Thermo Scientific) and time-domain signals (transients) using an external high-performance data acquisition system (FTMS Booster X1). The transients are summed across all LC-MS/MS runs, processed with absorption mode FT, the mass spectra are re-calibrated and baseline corrected to generate an accurate peak list (using Peak-by-Peak software). Finally, we apply the in-house developed free-access ChemInfo.org algorithms for predicting and matching the experimental tandem spectra to theoretical fragment ions, in particular internal fragment ions which proved to be crucial for precise localization of FMN binding sites. This versatile tool allows fast and automatic matching of thousands of peaks from complex mass spectra. The localization of the FMN-binding site on the FMP protein was restricted to a string of four residues, among which the threonine was presumably the binding site. The results in terms of number and confidence of fragment ion assigned, similarity scores and localization of FMN binding sites were favorably compared to the classical top-down analysis using a single LC-MS/MS run.

Speaker
Biography:

Dr Dijana Matak-Vinković has completed her PhD at the age of 30 years from University of Zagreb (Croatia). She is Senior technical officer and head of the Mass spectrometry service at the Department of Chemistry, University of Cambridge. She has published more than 30 papers in reputed journals.

Abstract:

CK2 is an intrinsically active protein kinase that is crucial for cellular viability and exists as a heterotetrameric holoenzyme (α22) composed of two catalytic α subunits (denoted as CK2α or α) attached to a central, regulatory dimer of β subunits (denoted as CK2β or β2). However, conventional kinase regulatory mechanisms do not apply to CK2, and its mode of regulation remains elusive. Interestingly, CK2 is known to undergo reversible ionic-strength-dependent oligomerization. Furthermore, a regulatory mechanism based on autoinhibitory oligomerization, driven by the inter-holoenzyme electrostatic interactions between the acidic loop of CK2β and the basic substrate-binding regions of CK2α, has been postulated based on the observation of circular trimeric oligomers and linear CK2 assemblies in various crystal structures. Here, native mass spectrometry (MS) was employed to monitor the assembly of oligomeric CK2 species in an ionic-strength-dependent manner. Subsequently, ion mobility spectrometry-MS (IMS-MS) was used to examine the conformational state of the CK2 oligomers. To validate the findings from IMS-MS, hydrogen−deuterium exchange mass spectrometry (HDX-MS) was used to analyze the solution-phase conformation of CK2 oligomers. Through the use of a suite of orthogonal mass spectrometric techniques (native MS, IMS-MS and HDX-MS), it was shown that CK2 undergoes ionic-strength dependent oligomerization to form both circular and linear supramolecular assemblies, thus representing a novel mechanism of regulation for protein kinases. The results were consistent with previously proposed models of CK2 oligomerization derived from X-ray crystallographic analysis and in vivo evidence of CK2 aggregation.

Speaker
Biography:

Dr. Steven Soldin is a Senior scientist at NIH. He is also an Adjunct Full Professor at Georgetown University in the Department of Endocrinology and Metabolism. He has published 271 papers. His research interests focus on the role of specificity in improving patient diagnosis and treatment. He recently showed a statistically significant diurnal fluctuation in steroid concentrations for all steroids tested except progesterone. The extent of this diurnal variation is so large that it necessitates development of time dependent reference intervals. The role of mass spectrometry in improving patient diagnoses in hypothyroidism (5.7 % of population) and adrenal disease (7.4% of population) has been demonstrated.

 

Abstract:

Thyroid studies:   Hypothyroidism affects around 5.5% of the population. Over the past 15 years we have shown that accurate and precise measurement of thyroid hormones employing mass spectrometry instead of immunoassay alters the classification of 2/3 of the patients with subclinical hypothyroidism and >50% of patients with hypothyroidism. Our studies have also shown that results for FT4 and FT3 measured by tandem mass spectrometry agree far better with TSH or log TSH and the patients clinical condition than FT4/FT3 measured by immunoassays. Also we show that measurement of FT3 and TT3 by immunoassay is unreliable, especially at low FT3/TT3.

Adrenal hypo and hyper function: Occurs approximately in 7.3% of the population.Employing tandem mass spectrometry to measure a serum steroid profile we have shown that 11-DOC and DHEA are superior to measuring cortisol after ACTH stimulation tests. Current practice requires measurement of only cortisol and are clearly suboptimal. Also right and left adrenal vein catheterization allow identification of excessive production and whether it was unilateral or bilateral .

Speaker
Biography:

Luis Guido has completed his PhD in Analytical Chemistry from University of Porto (2004). He is Assistant Professor at the Faculty of Sciences, University of Porto, since 2004. He has published more than 40 papers in SCI indexed journals and 2 book chapters. He is reviewer for more than 10 peer-reviewed journals and editorial board member of several journals.

Abstract:

Acrylamide (AA) is a molecule which is easily formed in food rich in carbohydrates, such as cookies, and breakfast cereal, at temperatures above 120 °C. This discovery caused some alarm and immediately enough pressure on the food industry in order to conduct research on the acrylamide content in their food products. Thus, it is eminent the need to detect and quantify the acrylamide content in the final products of food industry, in order to delineate the limits and mitigation strategies.  In this context, the main purpose of this project was to optimize and apply a method of analysis and quantification of acrylamide for specific food matrices of cookies, by using LC-MS/MS with electrospray ionization and Orbitrap as mass analyser. The developed analytical method showed good repeatability, with a coefficient of variation of 11.1% (254.1 to 292.0 μg/kg).  Results for AA concentration obtained vary between 323.7 and 2056.1 μg/kg. During cooking it was observed an increase in acrylamide concentration, as well as between samples taken from different areas of the baking belt. Statistical processing of data was performed in order to compare the acrylamide levels with several production parameters, such as time/cooking temperature, placement on the cooking conveyor belt, color and moisture for different cookies. The composition of the raw materials of the cookies was statistically the most correlated factor with the AA content when considered all samples. The statistical treatment presented herein enables an important prediction of factors influencing AA formation in cookies for development of mitigation strategies. 

Speaker
Biography:

Marek M. Kowalczuk received his Ph.D. degree in 1984 from the Faculty of Chemistry, Silesian University of Technology, and D.Sc. degree in 1994 at the same University. He was a visiting lecturer at the University of Massachusetts in Amherst, MA, U.S.A. in  1990 and Marie Curie EU fellow at the University of Bologna, Italy. Currently, he is professor at the University of Wolverhampton, UK  and at the Centre of Polymer and Carbon Materials, Polish Academy of Sciences, Zabrze, Poland. He is the author and co-author of over 140 scientific papers and a score of patents.

Abstract:

Chemical modifications of bacterial polyhydroxyalkanoates (PHA) in order to introduce functional groups, that cannot be easily achieved by bioconversion processes, is a valuable challenge since chemically modified PHA can be utilized as multifunctional biomaterials. On the other hand, incorporation of bioactive compounds into the β-lactones structure may lead to (homo) and (co)oligoesters with a bioactive moiety covalently linked as pendent groups along an oligomer backbone. This synthetic strategy enables preparation of the natural PHA analogues with ibuprofen pendant groups, pesticide moieties and recently antioxidants used in cosmetics. Contemporary reports on the molecular level characterization of bioactive oligomers derived from  natural PHA and their synthetic analogues, formed through anionic ring-opening  polymerization (ROP) of β-substituted β-lactones, will be presented.  Mass spectrometry studies of  such oligomers will be discussed.  The undertaken approaches enable design of novel biodegradable and bioactive oligomers for diverse applications in medicine, cosmetic industry and agrichemistry.

Speaker
Biography:

Radostina K. Manova obtained her PhD from University of Wageningen in The Netherlands. During her PhD, she developed a new analytical approach for analysis and structural elucidation of covalent bound monolayers with the use of ambient ionization and high-resolution mass spectrometry. Currently, she is working as a research scientist at Netherlands Food and Consumer Product Safety Authority. Her research topics are development of analytical methods for determination of veterinary residues, and application of HRMS for broad screening and for confirmation of veterinary drugs and growth promoters.

Abstract:

The use of veterinary drugs in food-producing animals may pose a risk to public health. In order to protect the public and animal health, the EU legislation requires monitoring programs assuring that veterinary residues do not exceed maximum residue limits. For the implementation of such programs, the routine laboratories use targeted analysis for multi-residue determination with triple-quadrupole mass spectrometric detection (e.g. LC-MS/MS). Recently, the use of high-resolution mass (HRMS) analyzers has gained popularity for the screening of unlimited number of analytes in complex matrices. As a result, the HRMS analyzers are playing already a central role in routine pesticide residue analysis. However, the potential of HRMS methods in the analysis of veterinary drugs is not yet fully explored to the level of routine use. This presentation will discuss development and validation of a liquid chromatography–high resolution mass spectrometry (LC–HRMS) method for screening, identification and quantification of beta-agonists in biological matrices. The evaluation of data acquisition approach on hybrid quadropule-time-of-flight (QTOF) mass analyzer will be discussed: full-scan MS and a combination of full-scan and broadband CID experiments. The development of exact mass product ion spectra database and the selection of quantifier/qualifier ions for reliable identification will be described. The combination of highly selective HRMS method with a generic sample preparation will be evaluated for the targeted and non-targeted screening workflow. Finally, regulatory aspects concerning validation of HRMS methods will be also mentioned. 

Speaker
Biography:

Natalja P. Nørskov has completed her PhD at the age of 37 years from Aarhus University (Denmark). After her PhD she continued her work as a postdoc at Aarhus University working on development of high throughput methods for quantitative metabolomics using LC-MS instruments. Many of the methods are now published in the international journals. She is also a leader of a PhD course titled, “Hands-on targeted and untargeted LC-MS metabolomics with emphasis on measuring phytochemicals in plasma and urine”.  

Abstract:

Phytochemicals are non-nutritive compounds found in plant foods such as fruits, vegetable, cereals and etc. They have received attention in human nutrition due to their health beneficial effects, mainly as antioxidants. Particular class of phytochemicals, lignans have gained further interest due to their promising role in the prevention of lifestyle diseases. However, it is essential for epidemiological studies to have more evidence to be able to link the intake of lignans to this promising role. In this context, it is necessary to study large population groups to obtain sufficient statistical power. The aim of this study was to develop quantitate LC-MS/MS methods for high throughput of samples with high sensitivity, meeting the needs of analytical laboratories. The quantification of biofluids was performed on microLC coupled to QTrap 5500 Mass Spectrometer. In the first method we have quantified two enterolignans, enterolactone and enterodiol, and eight plant lignans. In the second method we have quantified enterolactone in its intact forms as glucuronide and sulfate. Both methods contain only one extraction step using Solid Phase Extraction, good chromatographic separation on the reverse-phase columns and short chromatographic runs. The importance of these new methods is two-fold. Firstly, since the methods are rapid and easy to perform they can be used for high throughput of samples and therefore will be the methods of choice for future epidemiological investigations and clinical diagnosis. Secondly, we hope that measuring enterolactone in its intact forms will contribute with new knowledge on the role of enterolactone in human health.

Speaker
Biography:

Abstract:

In the last decades, Food Safety became one of the most important subjects worldwide for many important international organizations including, as well known, the European Commission. To protect consumers, from the health risks associated with the presence of residues of veterinary drugs in food products of animal origin, the European regulatory agencies settled official documents to keep these substances and their administration under control. To perform such control, sensitive and specific analytical methodologies are requested for the determination of veterinary drug residues in food, of animal origin, destined to human consumption. The most efficient analytical technology used in this field is liquid or gas chromatography coupled with mass spectrometer detector. The mandatory European Commission criteria, for quantitative and confirmatory determinations in veterinary drug analysis, are the main reason why the triple quadrupole mass spectrometer detector is still the principal analytical tool of choice. Those equipments guarantee an unequivocal identification of trace concentrations in complex matrixes such as biological samples (foodstuff as muscle, eggs, milk, liver, fat and kidney). Such mass spectrometry detectors coupled with liquid chromatography (LC-MS/MS) is a powerful tool allowing multi-compound detection by recording full mass spectra (scan mode), selected ion monitoring (SIM) and multiple reaction monitoring (MRM). More recently, it started to grow the application High Resolution Mass Spectrometry (HR-MS), as Time-of-Flight (ToF) or Orbitrap-MS, in residues analysis but the high cost associated with those equipments along with the fact that it is not completely clear how to apply the performance and validation criteria in those methods, according to legislation, are the main drawback for their use. 

Speaker
Biography:

Dr. Barbara Prandi is postdoctoral research fellow in food chemistry at the Department of Food Science of the University of Parma (Italy).She obtained her PhD in Food Science and Technology from the University of Parma in 2014, with a thesis entitled “wheat allergies: a peptidomic approach”. From 2014 she works at the Department of Food Science at the University of Parma. Her research interests deal with the characterization of the nitrogen fraction of complex food matrices and study of the bioactive properties, allergens characterization and analytic tools for authenticity assessment. 

Abstract:

Food allergies are adverse reactions to certain food proteins that occur in previously sensitized (IgE mediated) or genetically predisposed (not IgE mediated) subjects. For the severity of these reactions the European Commission approved the Directive 2007/68/EC, which lists all the allergenic foods that must be labelled in food products. Allergen detection methods can be basically divided into PCR-based methods and ELISA-based methods, but in the recent years also mass spectrometry is increasing its diffusion for allergen analysis. Identification of marker peptides allows an extremely specific quantification of allergenic proteins. This approach was used to quantify both single proteins, like the wheat allergens CM3, and complex protein mixtures, like gluten proteins. Mass spectrometry is also a useful technique to understand food allergy mechanism, for example by determining the resistance of different food allergens to gastrointestinal digestion. The higher allergenicity of peach LTP can be explained on the basis of its higher resistance to proteolysis (30% of intact protein at the end of the digestion) compared to apricot LTP (9% intact protein). Celiac disease related peptides were also identified and quantified using the isotopically labeled internal standard method, demonstrating that different wheat lines can produce a significantly lower amount of immunogenic peptides upon digestion. On the opposite, other wheat allergens, such as CM3, are more affected by environmental condition. Mass spectrometry has thus a fundamental role in the study of food allergens, both from the safety perspective (as a tool for allergen detection) and in understanding the molecular features of food allergies.

Speaker
Biography:

Guang-Hui Zhu has completed his Doctor of Agriculture from Zhejiang University, China. He is forensic scientist, associated professor in the Department of Forensic Medicine, Shantou University Medical College, China. For over 18 years, his researches have focused on forensic entomology, to explore novel methods for determining the postmortem interval. Especially, he has proposed a new method for determining the late postmortem interval according to the regular weathering of puparial hydrocarbons of necrophagous flies in death scene.        

Abstract:

Time of death (TOD) is usually estimated based on corpse phenomenon in the early postmortem stage, and on the development of necrophagous flies in the late postmortem stage. However, after the adult emergence, the latter is not useful any more. Our previous studies found that composition of puparial hydrocarbon had significantly regular time-dependent changes during the weathering in the field in Chrysomya megacephala and C. rufifacies,   indicating that puparial hydrocarbons have a great potential for determining the TOD in the late decomposition stage of corpses. Here SIM mode of GC-MS was used to quailitify the time-dependent changes of puparial hydrocarbons  in the field  in Boettcherisca peregrina in the Autumn, 2013. We found that nearly all of the hydrocarbons decreased in the abundance during the 90-d weathering. Most of the peaks shared similar weathering profile. Their abundance decreased significantly during the first 10 days, changed hardly during the next 10 days or so, and decreased  rapidly in the next 20 to 30 days, then changed very few. Even so, during the last 10 days, some significant changes still can be detected. Generally, most of the hydrocarbons weathered linearly during the first 40 days, and the weathering rate was found to correlate with hydrocarbon classes and ECL. Additionally, the specific weathering profile of the hydrocarbons is considered to correlate with the corresponding relative low temperature weather process during the weathering. Together with those in other two species flies, these results show that puparial hydrocarbons have a great value for determining the TOD.

Speaker
Biography:

Dr. Antonio Veloso has completed his PhD at the age of 29 years from University of the Basque Country (UPV/EHU, Spain). The research of his thesis was mainly focused on the detection of drugs and metabolites by MALDI TOF mass spectrometry using IMS technique. Since 2012, he is the person specialized and in charge of the characterization of polymers synthesized in POLYMAT research team by MALDI mass spectrometry. He has published more than 20 papers in reputed journals and he is also working as associated professor in UPV/EHU since 2015.

Abstract:

Dispersion polymerization is one of the most attractive dispersed phase polymerization techniques to synthesize nano- and microparticles, since it allows the synthesis of particles with narrow and broad size distributions from a single polymerization step. Dispersions of latex particles in polar and non-polar solvents are important materials in several areas, such as coatings, toners, column packing materials for chromatography, printing plates for lithography, sensors for biomedical and biochemical analysis... Most of the works carried out to understand this type of polymerizations mechanism are related to the study of stabilizer type and concentration, continuous phase composition and type of comonomer. Nevertheless, there are few works related to the characterization of the polymers formed in the continuous phase (also known as the serum). In this work, the dispersion copolymerization serum of styrene (St) with two different comonomers acrylonitrile (AN) and methyl methacrylate (MMA) in 1-propanol/DDI water medium carried out using polyethylene oxide macromonomer as stabilizer was studied. The serums of the latexes were characterized in terms of molar mass and composition by the combination of Size Exclusion Chromatography (SEC) and Matrix Assisted Laser Desorption Ionization Time of Flight Mass Spectrometry (MALDI-TOF MS). It was found that unreacted macromonomer was present in both copolymer systems. However, in the case of the copolymerization with AN besides the presence of the macromonomer there were also some pAN oligomers. This work demonstrates that the combination of SEC-MALDI techniques can be a powerful strategy for identifying the different species present in the continuous phase in dispersion polymerization.

Speaker
Biography:

Amit Tzur has completed his PhD from the Hebrew University of Jerusalem, Israel and his postdoctoral training from Harvard Medical School, Boston MA. He is an Assistant Professor at the Faculty of Life Sciences, Bar Ilan University, Israel, and a member of the Bar Ilan’s Institute of Nanotechnology and Advanced Materials (BINA) and the Israel Center of Excellence (I-CORE). Amit’s research focuses on physiology and molecular dynamics of proliferating cells. He has published dozens of papers in reputed journals and serving as an editorial board member.

Abstract:

Protein post-translational modifications mediate dynamic cellular processes with broad implications in human disease pathogenesis. There is a large demand for high-throughput technologies supporting posttranslational modifications research, and both mass spectrometry and protein arrays have been successfully utilized for this purpose. Protein arrays override the major limitation of target protein abundance inherently associated with MS analysis. This technology, however, is typically restricted to pre-purified proteins spotted in a fixed composition on chips with limited life-time and functionality. In addition, the chips are expensive and designed for a single use, making complex experiments costprohibitive. Combining microfluidics with in situ protein expression from a cDNA microarray addressed these limitations. Based on this approach, we introduce a modular integrated microfluidic platform for multiple post-translational modifications analysis of freshly synthesized protein arrays (IMPA). The system's potency, specificity and flexibility are demonstrated for tyrosine phosphorylation, autophosphorylation, and ubiquitination in quasicellular environments. Unlimited by design and protein composition, and relying on minute amounts of biological material and cost-effective technology, this unique approach is applicable for a broad range of basic, biomedical and biomarker research.

Speaker
Biography:

Luisa Mattoli has completed her PhD at the age of 29 years from University of Perugia (Italy). She is medicinal chemistry pharmacist, scientific head of the Aboca SpA Phytochemistry Research Area. She has published 19 papers in reputed journals and serving as an editorial board member of repute. She is member of the executive board of the Mass Spectrometry Division of the Italian Chemical Society. 

Abstract:

Natural products in medicine have a long tradition of use all over the world. Today it is mandatory to assure their efficacy and safety through standardized processes (following Good Manufacturing Practices, GMPs) from the raw material to the formulated products. It is obvious that together with rigorous process controls, an adequate analytical policy can help to ensure the production chain’s quality. Mass Spectrometry plays a relevant role as by using HRLC-MS, GC-MS, IRGC-MS, ICP-MS it is possible to characterize globally natural complex products. As the technology improved, today the research results can be transferred in the real world of the quality control  of industrial production facilities. Untargeted metabolomic analysis by means of ESI-MS methods with multivariate statistical analysis can be an effective tool to check batch compliance, assuring constancy on the therapeutic effect. Targeted metabolomic analysis, by using a “in house” compound library (Aboca was able to build up a library of about 1000 standards) through HRLC-MS and GC-MS methods is useful to identify and quantify as much compounds as possible, achieving the correct compositional knowledge of complex natural products. Metallomic analysis by ICP-MS (also coupled with HPLC or ionic chromatograph) is essential, as inorganic salts or organometallic complexes are naturally presents and contribute to give the characteristic bioavailability to natural complex products. In conclusion, as it is known that all the compounds present in natural complex products contributes to their multi-targeted action and consequently to their specific effect, here it is presented an holistic approach to get a comprehensive panorama of natural complex product’s composition, useful in routine quality control: identification test and batch release, stability monitoring program, check of production process robustness.

Speaker
Biography:

Inhee Choi earned PhD degree in chemistry.Currently working at Korea Institute of Nuclear Safety (KINS) as a senior researcher in the field of the analysis of infinitesimal long-lived radioactive isotopes in environmental samples uig MC-ICP-MS combined with a chemical separation purification 

Abstract:

A method is presented for the preparation of environmental materials (seawater) and their accurate analysis, by multiple collector magnetic sector ICP-MS, for the isotopic composition of Pu. Pu isotopes concentration is extremely low and U(uranium)/Pu ratio is quite high, analysis of Pu in the environmental seawater sample demands highly sensitive instrument and an efficient U separation process. A multi collector inductively coupled mass spectrometry (MC-ICP-MS) is an ideal instrument in the quantitative and qualitative analysis of Pu isotopes (239Pu, 240Pu, 241Pu) in the seawater. Mixed HF (0.01M) and HCl (0.6M) as an eluent showed high recovery for Pu in the 1st and 2nd TEVA separation and also contributed high signal intensity by washing out effect in the sample inlet pathway before plasma. Additionally X-cone in the skimmer and Jet sampler cone combination dramatically increased Pu signal by a factor of 2~3. Detection limit and precision for Pu isotopes determination were compared at 3 different seawater amounts (5 kg, 15 kg and 25 kg) in the 3 depth groups (surface, 200m+500m, 750m+ 1000 m) to determine practical sampling amounts for surface and deep seawater.

Speaker
Biography:

Peter Mikuš has completed his PhD at the age of 30 years from Comenius University (Slovakia). He is researcher, university teacher, associated professor, and director of the Toxicological and Antidoping Center at the Faculty of Pharmacy Comenius University in Bratislava (FPCU) as well as head of the Department of Pharmaceutical Analysis and Nuclear Pharmacy FPCU. A research team of P.M. is focused on the development, validation and application of advanced hyphenated analytical methods, based on a combination of 2D-separation and spectral (UV-VIS, MS/MS) techniques, for pharmaceutical and biomedical research. He has published more than 70 papers in reputed CC journals.

Abstract:

A capillary electrophoresis (CE) method hyphenated with tandem mass spectrometry (triple quadrupole, QqQ MS) was developed for the simultaneous determination of six selected drugs used in Crohn’s disease treatment, namely azathioprine, 6-thioguanine, 6-mercaptopurine, mesalazine, prednisone and allopurinol. A 10 mM ammonium acetate adjusted at pH 9 by 3% ammonium hydroxide and including a 5% methanol addition was used as an optimum background electrolyte (BGE). The optimum BGE provided both the baseline electrophoretic separation of the drugs and highly compatible connection of CE to the electro spray ionization (ESI) interface. The optimized working conditions were favorable for the selective and sensitive QqQ MS detection of the separated compounds according to their mass-to-charge (m/z) ratios. The proposed method was validated in terms of precision (RSDs for the repeatability of migration times and peak areas of the analyzed drugs were less than 1.66% and 6.06%, respectively), linearity (determination coefficient ranged in the interval of 0.9987 - 0.9995), limits of quantitation (sub mg.mL-1 levels) and accuracy (mean recoveries of all the analytes in pharmaceutical matrix ranged in the interval of 98.23 - 101.2%). The CE-ESI-QqQ MS method is fast, simple, selective, precise, accurate, and was successfully applied to a highly reliable determination of the targeted drugs (for the treatment of inflammatory bowel disease, IBD) in commercial pharmaceuticals (tablet dosage forms). This work was supported by the projects VEGA 1/0873/15, KEGA 022UK-4/2015, APVV-15-0585 and carried out in the Toxicological and Antidoping Center at the Faculty of Pharmacy Comenius University in Bratislava.

Speaker
Biography:

Małgorzata Iwona Szynkowska received her PhD degree in 1999 from the Faculty of Chemistry, Lodz University of Technology, Poland, DSc degree in 2008, and full professor in 2016. Scientific and research fields include the applications of modern techniques (ToF-SIMS, SEM-EDS, ICP-OES, ICP-MS, LA-ICP-ToF-MS, AAS) in forensic chemistry, trace elements analysis (mainly environmental protection) and heterogenous catalysis. From 2016 she is a Dean of the Faculty of Chemistry. She has published over 100 papers, including more than 80 papers in reputed journals and 20 invited book chapters. She has been a head or main investigator of almost 20 scientific projects.

Abstract:

Mass spectrometry techniques, ToF-SIMS (time- of- flight secondary mass spectrometry) and LA-ICP-ToF-MS (laser ablation inductively coupled plasma time- of- flight mass spectrometry), are promising and very attractive tools in solving many important problems of forensic sciences. Surface imaging, the possibility of a reliable identification of substances on the surface with great analytical sensitivity and low detection limits allow one to discriminate samples found as evidence in different criminal cases. ToF-SIMS can be a powerful tool in chemical investigations of fingerprints left on different surfaces and polluted by traces of exogenous substances (e.g. traces of drugs, gunshot residues - GSR) which do not exist in natural excretion. This method makes it possible to characterize traces of substances transferred from the suspect’s finger or from the object (e.g. glass, mug, table, mobile phone) using special secondary basis like professional dactyloscopy tapes. It may be potentially applied in characterization of tobacco samples, drugs, inks and documents. Examinations using LA-ICP-ToF-MS proved that it can be potentially used for an elemental characterization of toners, inks, papers, gunshot residues, fragments of automotive paints, samples of hair and bones. The above mentioned methods can successfully complement conventional techniques used for forensic studies as they play a significant role in providing information on the chemical components and surface visualisation of forensic traces.

Speaker
Biography:

Minsoo Kim has completed his bachelor´s from Chung-Ang University. He is a pharmacist. And he is in the master course focusing on PK/PD modeling and simulation at Chung-Ang University. 

Abstract:

Sulfisoxazole (SFX) is still used in combination with trimethoprim in cattle despite adverse drug reactions(e.g., urolithiasis). Recently, SFX is known to be a promising repositioned drug candidate for pulmonaryhypertension and cancer. We developed a simultaneous determination method of SFX and its N-acetylated metabolites (N1-acetyl SFX, N1AS; N4-acetyl SFX, N4AS; diacetyl SFX, DAS) using HPLC–MS/MSfor the first time, and examined the pharmacokinetics of SFX in mice. N1AS and DAS were convertedrapidly to SFX and N4AS, respectively, in mouse plasma. The time courses of plasma SFX and N4AS con-centrations were well-characterised following the oral administration of SFX to mice. The absorption,metabolism, and/or excretion of SFX given at >700 mg/kg may be saturable, and in contrast to humansand rats, the extent of systemic exposure of mice to N4AS was much greater than that of SFX. Interestingly,the acetyl groups at both N1- and N4-positions were degraded during the ionisation required to generateprecursor ions. In additional experiments the carboxyl group of N-acetyl-5-aminosalicylic acid(NA5AS)was lost instead of the acetyl group during the ionisation, and acetaminophen (AAP) appeared. As theacetyl and carboxyl groups of some substances can be degraded during ionisation in the mass spectrom-eter, caution is appropriate when it is sought to simultaneously quantify similar structures containingthese moieties; chromatographic separation is essential.

Rando Porosk

University of Tartu, Estonia

Title: A metabolomic study of Wolfram syndrome 1
Speaker
Biography:

Rando porosk is a PhD student at the age of 28 from the University of Tartu (Estonia). He is a specialist of mass spectrometry and biochemistry in the Institute of Biomedicine and Translational Medicine (Department of biochemistry). Being part of the medical metabolomics research team, he is focusing on antioxidative peptides, oxidative stress and mass-spectrometry. He has published 2 papers in scientific journals and is a member of Estonian Biochemical Society.

Abstract:

Wolfram syndrome 1 is a rare autosomal recessive neurodegenerative disease characterized by diabetes insipidus, diabetes mellitus, optic atrophy and deafness. Mutations in the WFS1 gene encoding wolframin glycoprotein lead to endoplasmic reticulum stress and unfolded protein response in cells, but the pathophysiology at organism level is poorly understood. In this study several organs (heart, liver, kidneys and pancreas) and bodily fluids (trunk blood and urine) of 2- and 6-months old Wfs1 knock-out, heterozygote and wild-type mice were studied by untargeted and targeted metabolomics using LC-MS/MS mass-spectrometry. The key findings are significant perturbations in protein metabolism in pancreas and hearth before clinical signs, glycosuria that precedes hyperglycemia and implies a kidney dysfunction prior the onset of classical diabetic nephropathy, liver and blood hypouricemia, which in time turns to hyperuricemia. 

Speaker
Biography:

Abstract:

A method for signal enhancement utilizing stacked magnets was introduced into high-resolution radio frequency glow discharge-mass spectrometry (rf-GD-MS) for significantly improved analysis of inorganic materials. Compared to the block magnet, the stacked magnets method was able to achieve 50−59% signal enhancement for typical elements in Y2O3, BSO, and BTN samples. The results indicated that signal was enhanced as the increase of discharge pressure from 1.3 to 8.0 mPa, the increase of rf-power from 10 to 50 W with a frequency of 13.56 MHz, the decrease of sample thickness, and the increase of number of stacked magnets. The possible mechanism for the signal enhancement was further probed using the software “Mechanical APDL (ANSYS) 14.0”. It was found that the distinct oscillated magnetic field distribution from the stacked magnets was responsible for signal enhancement, which could extend the movement trajectories of electrons and increase the collisions between the electrons and neutral particles to increase the ionization efficiency. Two NIST samples were used for the validation of the method, and the results suggested that relative errors were within 13% and detection limit for six transverse stacked magnets could reach as low as 0.0082 μg g−1. Additionally, the stability of the method was also studied. RSD within 15% of the elements in three nonconducting samples could be obtained during the sputtering process. Together, the results showed that the signal enhancement method with stacked magnets could offer great promises in providing a sensitive, stable, and facile solution for analyzing the nonconducting materials.

Speaker
Biography:

Xuewu Zhang obtained his PhD from Zhongshan University in 1993. Subsequently, he worked as a postdoctor in Hong Kong University, University of British Columbia, University of Manitoba and University of California at Los Angeles. Then, he come back to Hong Kong University as a Research Assistant Professor in 2003. At last, he joined South China University of Technology as a professor in 2005. His research interests focus on Food Science, Omics technologies and nanotechnology. He has published more than 80 papers in reputed journals and served as editorial board members of several journals.

Abstract:

In previous study, a hexapeptide with sequence of GMCCSR was identified from trpsin-digested whole protein of Spirulina platensis, and further study demonstrated that this peptide possessed antioxidant and anti-aging activities in vitro. In this study, the acetylated and amidated modification were employed to improve skin permeability of the peptide. The in vivo experiments showed that the acetylated and amidated peptide GMCCSR exerted good anti-photoaging effects on skin of mice by increasing the collagen production and activities of antioxidant enzymes SOD, GSH-Px and CAT. Subsequently, proteomic analysis using iTRAQ-based mass spectrometry technology was used to explore potential mechanisms. The results indicated that the acetylated and amidated peptide differemtially influenced the expression of 60 proteins. Among them, 33 proteins were up-regulated and 27 proteins were down-regulated. Based on bioinformatics analysis, the metabolic pathways and network related to skin photoaging were identified.

Speaker
Biography:

Xiang-Lan Piao has completed his PhD at the age of 39 years from Seoul National University (Korea). She is professor and director of a research team focusing on natural products at Institute of Chinese Minority Traditional Medicine, Minzu University of China. She has obtained six invention patents and six projects supported by National Natural Science Foundation of China. She has published more than 20 papers in reputed journals and serving as some editorial board members.

Abstract:

Gynostemma pentaphyllum contains many biologically active phytochemicals which have been demonstrated to be effective against chronic diseases. As in vivo anti-tumor experiments of Gynostemma pentaphyllum extract (GP) show much stronger antitumor activities than in vitro, it is important and necessary to understand the metabolites of GP. GP was orally administrated to the Sprague–Dawley rats and the urine and faeces samples were extracted with methanol, followed by purification with a C18 cartridge to elute the former with methanol. Thirteen metabolites were separated by a Inertsil ODS-P column and a gradient mobile phase of acetonitrile and 0.01% formic acid in water by LC-MS with ESI mode and IT-TOF (LC-MS/MS). As a result, after oral administration, a total of thirteen metabolites of GP were assigned both from the rat urine and faeces.

Speaker
Biography:

Dr. Xinhua Guo received her PhD in 2004 from University of The Sciences, US. Currently, she is a full professor at the college of chemistry, Jilin University, P. R. China. Her researches are focused on the development of various methods for structural studies and assemblies of DNA strands, new matrixes and materials for sensitive MALDI-MS analysis and studies of peptide fragmentation mechanism. She has published more than 30 scientific articles and held 2 patents. She was a member of council of Chinese Mass Spectrometry Society (CMSS) from 2008 -2016.             

Abstract:

Several unusual peptide fragment ions including bn-44, cn and bn+H2O ions are initially observed in the MS/MS spectrum of a singly charged deuterohemine N-terminated peptide (DhHP-6, Deuterohemin-βAHTVEK-NH2). A detailed investigation on formation pathways of these characteristic ions are performed by using high resolution mass determination, H/D exchange, isotope labeling and density functional theory (DFT). Results indicate that the production of these ions is related to the presence of threonine (Thr) residue in the peptide. Also the N-terminal fixed charge carried by deuterohemine group may play a critical role for the activation of the hydrogen connecting with carbon, and McLafferty-type rearrangement reactions are proposed as the potential mechanism for explaining the generation of the bn-CH3CHO and cn ions. In this study, we also propose a rearrangement fragmentation pathway for the production of bn+H2O ions from the Thr/Ser residue. In that case, the N→O acyl shift occurs to generate an ester intermediate which is the first and the most critical step, following that a further fragmentation of the ester isomer leads to the formation of bn+H2O ions. Detections of these diagnostic ions from the MS/MS spectra of sodiated Thr containing peptides further support the proposed charge-remote fragmentation pathways. Present work provides mechanism insights into the production of special ions, such as cn and bn + H2O ions, in the low energy CID process.

Speaker
Biography:

Yang Pan has completed his PhD at the age of 30 years from University of Science and Technology of China. He is an associated professor of University of Science and Technology of China (USTC), and the director of the Mass Spectrometry Division of National Synchrotron Radiation Laboratory (NSRL) focusing on the development of photoionization mass spectrometric techniques. He has published more than 50 papers in reputed journals.

Abstract:

Photoionisation mass spectrometry (PIMS) has become a prominent technique for many years. Owing to its favorable characteristics (i.e., softness, no polarity discrimination, and reduced ion suppression) in contrast with other available ionization sources such as electrospray ionization, PIMS has been widely adopted by scientists for many mass spectrometric applications. Recently, PIMS has been applied for the online analysis of the chemical components and their highly dynamic processes during pyrolysis and combustion of various fuels. Compared with traditional “hard” electron ionization methods for the gaseous components analysis, photoionization produces little or no fragments, making the identification and interpretation of complex ingredients in real-time possible.  In this work, both commercial available discharge Kr lamp and synchrotron radiation with high brightness and wide energy spectrum were used as light sources for on-line PIMS studies, at the mass spectrometric end station of National Synchrotron Radiation Laboratory (NSRL) of China. Our work are mainly focused on three aspects: (1) heterogeneous catalytic reactions, such as Fischer-Tropsch synthesis and oxidative coupling of methane. (2) pyrolysis/combustion of biomass, municipal waste polymers, and cigarettes. (3) fast qualitative and quantitative analysis of chemicals in complex matrices, such  as food, soil, and natural products.

Speaker
Biography:

Codjo Hountondji has completed his PhD at the age of 30 years from University of Orsay (Paris 11, France). He is professor of Biochemistry and Molecular Biology at the University Pierre et Marie Curie (Paris 6, France) and director of a research team focusing on “the mechanism of peptide bond formation at the peptidyl transferase center, the active site of the ribosome” and on “the ribosome as a target for anti-cancer drugs”. He has published more than 40 papers in reputed journals.

Abstract:

Increasing evidence points to a connection between protein synthesis and cancer cell growth. For example, increasing the rate of protein synthesis is favorable to the increase in size of the cancer cells and hence to their subsequent division. Since the ribosome, with its functional sites A, P and E, is responsible for protein synthesis in all kingdoms of life, it may be considered as a target of new cancer therapeutics. Here, by combining affinity labeling studies and mass spectrometric analyses on human 80S or E. coli 70S ribosomes, we have demonstrated the following: (i) ribosomal proteins rP-eL42 of human 80S ribosomes and rP-bL12 of E. coli 70S ribosomes can be affinity labeled in situ with the CCA-end of tRNAox, a tRNA analogue bound to the P-site; (ii) the residue of eL42 or bL12 cross-linked with tRNAox is Lys-53 and Lys-65, respectively; (iii) the CCA-end of P-tRNA contacts both eL42 and the A-site bound translation termination factor eRF1 at the peptidyl transferase center, the active site of the human 80S ribosome; (iv) the residue of eRF1 cross-linked with tRNAox is Lys-197. Since previous studies had demonstrated that rP-eL42 is overexpressed in human hepatocellular carcinoma as well as in several human tumor cell-lines, while an increased exposure of intestine to bacterial bL12 was previously observed in colorectal cancer patients, our results suggest that the functional role of these rPs might be related to tumor cell proliferation. In addition, our results provide new insights into the mechanism of the peptidyl transfer reaction.

Speaker
Biography:

Kashyap Thummar is pursuing his Ph.D. at Saurashtra University, Rajkot, Gujarat, India. He is registered pharmacist, research scholar and consultant of various spectrometric and chromatographic research analysis. He is currently working on various project such as bioanalysis, trace analysis and pharmaceutical analysis at Department Of Pharmaceutical Sciences, Saurashtra University, India. He has published more than 10 papers in reputed journals.

Abstract:

A simple, sensitive and reliable liquid chromatography – tandem mass spectrometry (LC –MS/MS) method was developed for the quantification of topiramate (TOP) in human plasma by using the liquid–liquid extraction method. The method was developed and validated over the linearity range 15 – 3000 ng/mL with 0.2 mL of human plasma using niclosamide (IS) as an internal standard. The MS – MS ion transitions were monitored at m/z 338.20 – 78.20 and m/z 325.20 - 171.20 for TOP and IS in negative mode respectively. Chromatographic separation was achieved on Gemini C18 (150 mm x 4.6 mm, 5 µm) column with an isocratic mobile phase composed of 2 mM ammonium acetate and acetonitrile in the ratio of 15:85 (v/v), at a flow-rate of 0.5 mL/min. This method demonstrated intra- and inter-day precision within 3.61 – 9.35% and 4.85 – 9.61% and accuracy within 93.09 – 105.24% and 92.46 – 104.40%. The extraction recoveries of TOP were over 89%. TOP was found to be stable throughout three freeze–thaw cycles, bench top and postoperative stability studies. The method is proved to be accurate and specific, and was successfully applied to the pharmacokinetic study in epileptic patients

Dinkar Sahal

International Centre for Genetic Engineering and Biotechnology (ICGEB), India

Title: Explorations into isomeric peptides of opposite directionalities by tandem mass spectrometry
Speaker
Biography:

Dinkar Sahal’s laboratory epitomizes a vibrant atmosphere for both design and discovery of novel antibiotic peptides and antimalarial drugs. The foundations for understanding the mechanisms of action and discovery of the origins of potency, synergy among antibiotics and broad spectrum of action of antibiotic peptides has been laid in his laboratory. Likewise discovery of novel drugs against drug resistant malaria is a major passion of his laboratory. He has published more than 75 papers in reputed journals and has been serving as a Reviewer and an Editorial Board Member of different journals.   

Abstract:

Only one and not the other, ‘retro’ direction that every protein sequence takes is a curious evolutionary question for both biology and mass spectrometric analysis of proteomes. Further impetus on retro sequences came from bioinformatic analysis of proteins revealing the presence of unique inverted peptide sequence pairs of lengths 5-12 and 18 amino acid residues accommodated in natural proteins [Sridhar&Guruprasad 2014]. Consequently we decided to address this question by MS/MS using ribonuclease A derived S peptide: K1ETAAAKFERQHMDSS16 vs Retro S (RS) peptide: S1SDMHQREFKAAATEK16 as models. Collision induced dissociation was carried out within linear trap quadrupole at different collision energies (CEs), on [M+2H]2+ precursor ions (m/z 918.44) produced by electrospray ionization of the two peptides and  product ion analysis was by orbitrap. Degree of fragmentation of each of the fifteen peptide bonds of peptide molecular ions was determined by estimating relative abundance of b- and y- ions, with reference to precursor ions, at every CE. The greater fragility of RS peptide than S peptide was evident from determinations of minimum CE, at which, the precursor ion population is 50% (CE50) or 0% of the initial populations (CE*). The values of CE50 and (CE*) were 23.6(30) and 22.6(28) for S and RS peptides, respectively. In view of the conformational propensity of S peptide to be more structured than RS peptide [Pal-Bhowmick et al. 2007), our data suggest that solution structures of these peptides may be preserved also in gas phase. This augurs well for application of high-resolution CID to probe conformational properties of peptides in gas phase. 

Speaker
Biography:

Dr Rupakula Ravichandra Babu has completed his Master degree and PhD in analytical chemistry from Andhra University, Visakhapatnam, India.  He had 14 yrs of industrial experience at various positions in quality control laboratories of a metallurgical industry prior to joining at Gitam University in August 2004 as a faculty for PG students in Department of chemistry. His area of research mainly includes method development and validation impurities in drug substances using chromatographic techniques and polymorphic studies of drug substances.  He has been associated several research projects and published more than 15 papers in reputed journals and serving as an editorial board member of repute.

Abstract:

Pharmaceutical genotoxic impurities (PGIs) may induce genetic mutations, chromosomal breaks (rearrangements) and they have potential to cause cancer in human was observed by Bolt et al.1 Jacobson and McGovern2 investigated that exposure to even low levels of such impurities present in final active pharmaceutical ingredient (API) may be of significant toxicological importance. Hence it is important for process chemists to avoid such genotoxic impurities in the manufacturing process3. However, it would be difficult or impossible to eliminate PGIs completely from the synthetic scheme. Therefore, it is a great challenge to analytical chemists to develop an appropriate analytical method to quantify the impurity accurately and control their levels in APIs. According to the European Medicines Agency (EMEA) and feedback from US Food and Drug Administration (USFDA) the proposed use of a threshold of toxicological concern (TTC), it is accepted that genotoxic impurities will be limited to a daily dose of 1.0– 1.5 µg/day4, The present study was undertaken to develop a sensitive and rapid LC-MS/MS method for the determination of genotoxic impurity in Esmolol Hydrochloride API and the quantification of genotoxic impurity in Ketobomodine hydrochloride using GC-MS technique. The newly developed methods were validated according to ICH guidelines.

Speaker
Biography:

Sabareesh pursued PhD in Molecular Biophysics Unit, Indian Institute of Science, Bengaluru, India with Prof. P.Balaram’s guidance. He received Prof. B.H.Iyer medal for best PhD thesis: Mass spectrometric sequencing of acyclic and cyclic peptides for 2007-08. He did postdoctoral research with Prof. Simon Gaskell in Michael Barber Centre for Mass Spectrometry, University of Manchester, UK, during 2008-09. He got Young Scientist Award from Indian Society for Mass Spectrometry in 2013 and is a recipient of ‘Start-Up Research Grant (Young Scientists)’ from SERB, Government of India. His research interest is ‘biomolecular mass spectrometry’, specifically tandem mass spectrometry of peptides and proteins

Abstract:

1,2-dicarbonyl compounds are highly selective in covalently modifying sidechain guanidine group of arginine. Hence, these compounds find application for understanding the importance of arginine in enzymes, e.g. ATPase, kinase, etc. that recognize anionic substrates. Studies by radioactive 14C labeled phenylglyoxal (PG) or electrospray ionization mass spectrometry (ESI-MS) show that either 1 or 2 molecules of PG modify guanidine moiety of arginine in enzymes; whereas MS based investigations indicate addition of only one molecule of 1,2-cyclohexanedione (CHD) onto guanidine group of arginine in proteins/peptides. To attain clearer insights, herein we decided to probe amino acid L-arginine (L-Arg) modification by liquid chromatography (LC) - ESI-MS (LC-ESI-MS). Reactions were conducted using equimolar concentrations of reactants at room temperature (250C) in seven different mediums. In borate buffer, exclusively 1:1 adduct of L-Arg:PG (m/z 309) is observed. However, with CHD, L-Arg forms 1:1 adduct (m/z 287), 1:2 adduct (m/z 399) and respective water condensed products (m/z 269 & m/z 381) in borate. Interestingly, in water medium too, L-Arg is modified yielding condensed and uncondensed products of both 1:1 and 1:2 stoichiometries with PG as well as CHD. This is the first LC-ESI-MS study on L-Arg modification accomplished by phenylglyoxal and 1,2-cyclohexanedione. Additionally, observations from modification by 2,3-butanedione and LC-ESI-tandem MS (MS/MS) investigations on some model peptides containing one or two arginines shall be discussed. Furthermore, results obtained from the experiments conducted on a model protein, bovine pancreatic ribonuclease A will also be presented. 

Speaker
Biography:

Dr. Rakhi Khanna is a Forensic Scientist and since 1998 has wide 18 years of experience in this field and continuously after her Master’s Degree in Chemistry in 1997 engaged in solving crimes and analysis of wide groups of poisons in Toxicology Division. She has completed her Ph. D in year 2009. She has wide experience of instrumentation applications in Forensics Sciences. She had her research on, “Gas- chromatography mass spectrometry studies of some modern insecticides in viscera and body fluids”; she is heading the new laboratory at Ajmer and established lab after utmost efforts. Till her tenure she has examined thousands of cases of drugs, insecticides, metals, explosives etc. She has published many research papers. She has the recipient of Best Scientific Papers Awards two times in National level Conferences. She has been the recipient of Award of International Ambassador for Indian Region for her outstanding contribution to Publication in TMU journal. She has utmost busy schedule of office reports besides she has active participation and membership of Editor-in-Journals and committee members in OMICS, WASET renowned International scientific groups. Recently she has presented her video presentation as Speaker in OMICS International conference. She has special concern for crime against women and children. She has been an active honorable guest faculty at Central Detective Training School. She has provided her expertise knowledge and experience in solving many crimes. She contributes an article in Souvenir of CDTS. She has received many trainings and hence experience in analytical field and sound knowledge to use sophisticated instruments for detection of unknown substances. 

Abstract:

Forensic Science is the most important branch in investigating crimes. The analysis of poisons present in autopsy material is very tedious work, But Mass spectrometry technique makes it possible in few minutes programming to analyze poisons and to help in solving crimes. Mass Spectrometry technique helps us in many cases. The analysis of large number of drugs, insecticides, volatiles poisons and many numerous compounds are quite tedious but by use of mass spectrometry  it is  not only easy to detect poisons but  also the molecular structure responsible for the deaths in suspected matters enhances its utility in acceptance  of the reports in court of law. There are numerous cases where by use of mass spectrometry we have solved several important cases. The use of mass spectrometry becomes highly significant in solving crimes. One such case where criminal used anti-psychotropic drug for absconding from police custody at Ajmer will be explained. The role of police person’s involvement in execution of this event was questionable and was solved by use of mass spectrometry. In India the criminals are using various sorts of unknown drugs, insecticides and other compounds to execute criminal activities. Mass Spectrometry can solve number of such cases. In fact it has been widely used in Forensic sciences and in many scientific academic institutions. Its significance, uses and future scopes will be elaborated in terms of use in Forensic sciences.

 

Speaker
Biography:

Rabia Ikram/Waseem earned her Master’s degree in Analytical Chemistry from Institute of Chemistry, University of the Punjab (PUIC), Pakistan. She has joined University of Malaya as a PhD Scholar in February, 2014. She has defended her Doctorate Candidature (CD) in April, 2016 and she will be receiving her Doctorate degree by 2017 which is going to be an achievement for a young scientist under her 30’s. Her research interests include extraction of essential oils (Allium Species) using analytical Separation techniques (Solvent-free Microwave extraction & many others) based on Natural products and their characterization or statistical/comparative analysis using analytical instrumentation. She has around 15 publications & she has been invited as a Speaker in 7 plus countries around the world. She has attended good number of Conferences as well.

Abstract:

In recent years, Essential oils have a growing interest with positive health effects of their novel characteristics like antibacterial, antifungal and antioxidant activities. For the extraction of plant-derived Essential oils, there is the need of advanced analytical techniques and innovative methodologies. An Exhaustive study of Hydro-distillation, Supercritical fluid extraction, Ultrasonic & Microwave assisted extractions, Solid phase micro-extraction, Pressurized liquid extraction, Pressurized hot water extraction, Liquid-liquid extraction, Liquid phase micro-extraction, Matrix solid-phase dispersion and gas chromatography (one and two dimensional) hyphenated with mass spectrometry for the extraction through various plant species and analysis of Essential oils have been provided. Essential oils are composed of mainly terpenes and terpenoids with lower molecular weight aromatic and aliphatic constituents which are particularly important for public health.

Violetta V. Milyaeva

National Research Nuclear University MEPHI, Russia

Title: Compact laser mass spectrometer for techonological analysis of solids
Speaker
Biography:

Abstract:

The new design of compact TOF mass spectrometer with laser ion source based on the wedge-shaped reflector is presented. For achievement of the best results during designing the instrument key problems are solved in two directions: 1) generation of ions; 2) separation by masses. Throughout the generation of laser plasma the differences in degree of ionization elements take place. This problem can be overcomed by choosing raised laser power density, that provides full ionization of all sample components, that are evaporated. Analytical signal is formed like a summing of single-charged and multi-charged ions. For levelling negative effects of wide spread by energy of ions the TOF analyzer with wedge-shaped reflector and integration mass spectrums in the total energy range is used. The proposed instrument is effective for analysis of solids and has extremely small overall dimensions. The detail project of mass spectrometer is analyzed, the key units are assessed. The competitive abilities in compare to spectroscopic analyzers are discussing.

Speaker
Biography:

Yevgeni is a PhD candidate at the Hebrew university of Jerusalem, Israel. He has been working in the field of mass spectrometry for 10 year specializing in ICPMS (inductively coupled plasma mass spectrometry). For the last 4 years Yevgeni is the isotopic lab manager in the department of geochemistry at the Geological Survey of Israel, where among other projects new techniques for isotopic analysis are being developed.

Abstract:

 In this work we developed an analytical method for precise and accurate analysis of δ34S, δ81Br, and δ37Cl in individual anionic species by coupled ion chromatography (IC) and multicollector inductively coupled plasma mass spectrometry (MC-ICPMS). The method is based on the online separation and purification of ions by IC prior to their isotope analysis by MC-ICPMS. The developed technique significantly simplifies δ34S, δ81Br, and δ37Cl analysis in environmental samples. In cases when several anionic species of the same element are present in the sample, they might be analyzed in a single analytical run. The description of the method will be presented as well as examples of the applications to environmental studies such as isotopic analysis of perchlorate and different sulfuric species.