7^th World Congress on Mass Spectrometry June 20-22, 2018 Rome, Italy

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Biography:

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Biography:

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Synchrotron multiplexed photoionization mass spectrometry has proven to be a powerful and reliable experimentaltechnique to probe precise reactions relevant to both combustion and atmospheric chemistry by characterizing productsand intermediates, energetically via photoionization spectra and kinetically via time traces. The versatility of a side-sample flowtube reactor employing flash photolysis initiation of the reactions has been satisfactorily proven in recent years. The continuouslytunable synchrotron radiation is employed as the photoionization source. The synchrotron multiplexed photoionization massspectrometer at the advanced light source (ALS) of Lawrence Berkeley National Laboratory will be described and specificexamples will be presented. As a result of the multiplexing capabilities of this apparatus, each set of data comprises a threedimensionaldata block of time, mass-to-charge ratio, and photon energy as function of ion intensity. The reaction is initiatedwhen the photolysis laser is fired, i.e., this corresponds to the reaction starting time t0. The species generated in the reactionscan be followed in time and energy to provide kinetic traces and photoionization (PI) spectra, which is a plot of the ion signalof a chosen mass-to-charge ratio versus the photon energy. The PI plots are of great importance in product identificationbecause each species has specific Franck-Condon factors that translate into different shapes of the photoionization spectra. Inaddition, photoionization spectra not only assist in product identification, but also provide information relating to the relative concentrations of products of interest through the measurement of their photoionization cross-sections.

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Time-of-flight secondary ion mass spectrometry (TOF-SIMS) has been proven as a powerful tool for detailed informationon polymer composition due to its high sensitivity, high dynamic range, specificity and selectivity. TOF-SIMS can provide information about oligomer distributions, average molecular weights, fingerprint patterns for polymer identification,monomeric unit sequences, branching, cross-linking substitution, copolymer structures and additives or impurities. However,major challenges, viz. distinguish the surface from the rest of thematerial,unresolvable isobaric interferences regardless ofthe geometry of high-resolution instruments still remain unsolved. Herein, we will introduce an alternativestrategy utilizingliquid chromatography-electrospray ionization-tandem mass spectrometry (Q-TOF LC-MS), head space gas chromatography(HS-GC-MS) and high resolution inductively coupled plasma mass spectrometry (HR-ICP-MS) to study the polymer stability and degradation mechanisms. The examples discussed will provide an overview of using HR-ICP-MS and Q-TOF LC-MS to glucose biosensor design optimization, viz. multi-layer biosensor stability and to identify critical system parameters that affect the biosensor response. In addition, we will demonstrate how HS-GC-MS technique might be used to set an optimal bulk poly(dimethylsiloxane) (PDMS) sensor inluding thickness and cross-linking ratio as well as sampling/loading approaches aiming an application to fragrance controlled release maintained the constant ratio of volatile compounds. We believe, thereported strategy, will allow mapping the influence of the complete set of system input parameters on the sensor response, which subsequently opens up the possibilities for optimization of the design of sensors and their performance.

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The coupling of microfluidic chip-based ionization to mass spectrometer (MS) has recently gained considerable attentionin the mass spectrometry community. In consideration of the miniaturization, integration, and universal disadvantages of microfluidic chip-based ionization coupled with MS, this study proposed three novel microfluidic ionization chips. All sources were fabricated by using the multi-layer soft lithography method. Three-dimensional (3D) flow focusing (FF)-based microfluidic ionizing source can realize two-phase FF with liquid in air regardless of the viscosity ratio of the continuous and dispersed phases. MS results indicated that the proposed FF microfluidic chip can work as a typical electrical ionizationsource when supplied with high voltage and can serve as a sonic ionization source without high voltage. To further improve the integration of ionization and simplified the operation of such device, the microfluidic self-aspiration sonic-spray ionization chip was fabricated. The experimental results demonstrated that the proposed microfluidic chip can implement the ionization of liquid samples depending simply on the gas applied on the sheath flow channel with much lower gas pressure. In addition, a microfluidic chip-based multi-channel ionization (MCMCI) was also developed to extend the application of microfluidic chip ionization to MS. This MCMCI implemented extraction of untreated compounds in complex matrices without sample pretreatments and dual sprays with high DC voltages simultaneously. All these microfluidic chip ionizations are expected to have various applications, particularly in the integrated and portable applications of ionization source coupling with portable MS in the future.

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Nitrile rubber O-rings seals for packaging barrel was stored in China tropical marine atmosphere environments for 10years, and then the sealing function of nitrile rubber O-ring was failed. By comparing the molecular structure, cross-link density, thermal decomposition, content of elements and chemical functional groups of the original nitrile rubber seals, the surface and interior of nitrile rubber seals storage for 10 years, a long-term natural failure mechanism was studied. The results showed that the surface content of dibutyl phthalate and dibutyl sebacate, the surface carbonyl peak height and the surface content of oxygen element were higher than that in internal; the surface cross-link density was lower than that in internal but still higher than in original sample; and surface carbon-to-oxygen ratio were lower than that in internal and original sample. After aging for 10 years, the weight loss of plasticizer decreased, and the main chain content increased. It can be inferred that nitrile rubber mainly undergoes oxygen-absorbing cross-linking reaction to form carboxylic acids and esters, which is accompanied by the migration and enrichment of two plasticizers to the surface, causing reductions in elasticity. The residual permanent compression set was lower than the design critical value, and the sealing function for the packaging barrel was lost, and a leak occurred.

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Objective: To determine the diagnostic accuracy of cannabinoids testing by liquid chromatography-tandem mass spectrometry (LC-MS) in human hair and to compare it with urine for detection of cannabis use in civil heavy vehicle drivers

Materials and Methods: This diagnostic accuracy(validation) study was carried out at Department of Forensic Medical Sciences Laboratory (FMSL), Forensic Toxicology Section, Armed Forces Institute of Pathology Rawalpindi, Pakistan. Hair and urine samples of about 151 civil heavy vehicle drivers were collected from various urban and rural areas of Punjab. Sampling technique was non-probability convenient. About 10 ml of urine volume was collected and stored at -20°C. Hair strands, about the thickness of a pencil shaft, were collected from the posterior vertex of scalp. It was cut as close to the root as possible, and kept at room temperature till further analysis. Separation of compounds was done on Agilent Poroshell 120 EC-C18 column (2.1 x 7.5 mm.7 micron) and analyzed on a 6460 Triple Quadrapole LC-MS along with MassHunter software.

Results: All the 151-male civil heavy vehicle drivers, who were included in the study, were categorized into three main groups. There were 69(71.5%) truck drivers, 43(28.5 %) were 20-wheeler drivers, whereas bus drivers were 39(25.8%). Mean age was 36±10.82 years. Subjects were stratified according to the age into four main groups: 20-25 years: 28(18.5%); 26-40 years: 73(48.3%), 41-60 years:47(31.1%) and >60 years:3(2%). Paired t test was applied to check significance of study at 95% confidence interval which was significant at p<0.05(p=0.00). Various parameters of diagnostic accuracy in hair and urine samples were: sensitivity (97% and 77%), specificity (92% and 93%), positive likelihood ratio(13% and 12%), negative likelihood ratio(0.04% and 0.24%), positive predictive value(89% and 83%), negative predictive value(98% and 91%) respectively. Overall diagnostic accuracy of cannabinoids in hair was 94.04% while in urine it was 88.67%. Receiving operating characteristics (ROC) curve was plotted which showed area under curve of 0.967 and 0.793 for hair and urine respectively, therefore signifying a better diagnostic accuracy of hair as compared to urine for cannabis detection.

Conclusion: This study highlights the importance of hair as an alternative biological matrix due to its good diagnostic yield, easy non-invasive specimen collection and distinctive potential of analyte stability, as well as wider period of detection as compared to urine.

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We are presenting the evaluation of Raman spectroscopy as rapid daignostics test for the detection of disease in thehuman blood serum. Blood samples of 84 clinically dengue suspected patients has been used in this study. Out of these 84 sample (95%) were positive based on nonstructural protein 1 (NS1), whereas(50%) and (52%) were positive based on Immunoglobulin G (IgG) and Immunoglobulin M (IgM) antibodies tests, respectively. Raman spectra from all these samples have been acquired in the spectral range from 600 cm-1 to 1700 cm-1 using 532 nm laser as an excitation source. The Raman spectra from normal healthy blood sera have also been obtained in the same spectral range under the same conditions. In the Raman spectra of normal samples three intense Raman-peaks have been observed at 1006, 1156 and 1516 cm-1. In the Raman spectra of dengue infected blood sera the intensity these three major peaks get suppressed whereas additional peak gets appearat 750, 855, 1032, 1306, 1333, 1355, 1580, 1603 and 1660 cm-1. The spectral differences between normal and abnormal (dengue infected) sera have been evaluated by using support vector machine (SVM) techniques. SVM models has been developed on the basis of three different kernel functions i.e. polynomial, linear, and Gaussian radial basis function (RBF). The model has been tested with the k-fold cross validation method. A diagnostic accuracy of about 85% with the precision of 90%, sensitivity of 73% and specificity of 93% has been achieved under these conditions.

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Synthetic oligonucleotides are widely used in the polymerase chain reaction (PCR) as DNA primers or in molecular biologyas probes to screen for diseases, viral infections, and to identify genes. Sensitive and selective methods have always been demanded for the characterization of oligonucleotides, especially, when the oligonucleotides are applied as therapeutics. Ionpair reversed-phase (IP-RP) liquid chromatography has been commonly used for the analysis of oligonucleotides, but ion suppression is a major problem when coupling with electrospray mass spectrometry (ESI-MS). Although the introduction of hexafluoroisopropanol (HFIP) in the mobile phase has improved MS detection sensitivity of oligonucleotides, this mobile phase system results in a severe problem with adducts formation particularly if large oligonucleotides are analysed. An alternative chromatographic approach, hydrophilic interaction liquid chromatography (HILIC), was recently employed for the analysis

of oligonucleotides. It provided enhanced MS sensitivity with fewer adducts but lacked chromatographic resolution for some oligonucleotides. Here we improve chromatographic resolution whilst maintaining MS sensitivity by adding an ion-pairing reagent, triethylammonium acetate (TEAA), into the HILIC mobile phase. The IP-HILIC approach produces lower retention capacity and has the added benefit of providing simpler MS spectra, with fewer charge states, when comparing with HILIC.

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Ali Mohammad-Djafari received the B.Sc. degree in electrical engineering from Polytechnic of Teheran, in 1975, the diploma degree (M.Sc.) from Ecole Supérieure d'Electricit(SUPELEC), Gif sur Yvette, France, in 1977, the "Docteur-Ingénieur" PhD degree and "Doctorat d'Etat" in Physics, from the University of Paris Sud 11 (UPS), Orsay, France, respectively in 1981 and 1987.He was Assistant Professor at UPS for two years (1981-1983). Since 1984, he has a permanent position at "Centre national de la recherche scientifique (CNRS)" and works at "Laboratoire des signaux et systèmes (L2S)" at Centrale-Supélec. He was a visiting Associate Professor at University of Notre Dame, Indiana, USA during 1997-1998. From 1998 to 2002, he has been at the head of Signal and Image Processing division at this laboratory.

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Despite all C18 reverse-phase (RP) columns being based on the same general principle and even with the same non-polar ligand as stationary phase, many RP columns exhibit different selectivity. Due to strong variability in chromatographic behavior, RP columns are extensively tested and compared for LC/UV applications in conjunction with mobile phases containing 0.1% TFA (trifluoroacetic acid) or phosphate, and therefore are not optimal for MS analysis. In the current investigation, we tested 28 different brands of RP columns at different temperatures, and compared their performance and selectivity using MS-compatible mobile phases versus a “standard” mobile phase containing 0.1% TFA. Analytes tested were human insulin (~5,808 m.w.), glucagon (~3483 m.w.), C-peptide (~3020 m.w.) and angiotensin 1 (~1,296 mw). To conduct the current study, we built a simple and inexpensive system for automated column testing based on a column switching system from Valco Instruments. While all the tested columns demonstrated low bleed, stable background and also excellent analyte peak shape in the presence of 0.1% TFA, we found that only a fraction of the columns tested could provide good peak shape without TFA for all tested peptide analytes. For some columns, low concentrations of TFA in the mobile phase (which is compatible with LC/MS analysis) may improve peak shape. In many cases however, this did not completely eliminate peak broadening and tailing. We also noticed that silica pore size had only a minor influence on peak shape and utilization of wide pore silica (300A) could not be considered an efficient strategy for improvement of the peak shape for peptide analytes tested. The C18 columns tested demonstrated almost identical selectivity when using 0.1% TFA and 0.015% TFA in the mobile phase, while utilization of MS–compatible mobile phases for peptide separations with formic acid instead of TFA demonstrated strong, unpredictable variability in column selectivity with changes in the retention order of the peptides used in our study. These results emphasize the necessity of column testing if maximization of LC/MS assay performance (by enhancing of peak shape and maximizing column separation efficiency) is the goal.

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Mass spectrometry (MS) is one of the most important techniques to fulfil demand for chemical/structural information frombiological systems. Structural analysis of organic compounds, biomolecules, etc. iswell known and widely used. Inorganic materials extensively penetrate to medicine as drugs, nano-carriers for drug delivery and also to MS as matrices (nano-gold, nano-diamonds) or as SALDI (Surface Assisted Laser Desorption Ionisation) or SELDI (Surface Enhanced LDI) matrices - to

enhance ionisation. However, MS of inorganic materials requires different approach: (i) mostly, usual MALDI matrices cannotbe used,

(ii) instead of MALDI just LDI is to be applied

(iii) fragmentation of materials (mostly unknown) accompanies LDI

and should be taken into account

(iv) interaction of the ions in plasma plume should be taken into consideration. In spite of

the problems it is demonstrated that MS can be applied for characterization/analysis of inorganic materials:

(a) nano-clusters

(or graphene oxide, etc.) can increase ionisation of biomolecules in MALDI

(b) in situ generated nano-clusters of monoisotopic

elements can be used as internal/external calibration standards

(c) structures of amorphous chalcogenides (atomic

switch memory Ge2Sb2Te5 thin films; As2Ch3S3 chalcogenides; As-S-Se or AgAsS2 glasses; complex glasses (GeSe2)(100-x)

(Sb2Se3)(x), etc. can be elucidated or determined (d) MS can be used for laser ablation synthesis (carbides, selenides, etc.) of

novel compounds. Concluding, even if the fragmentation accompanying often MS of inorganics is not completely known, MS is useful for materials analysis and in addition the instrumentation can be as a kind of a synthesizer applied for generation of new compounds.

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Tuberculosis (TB) caused by the pathogen Mycobacterium tuberculosis (MTB) still remains a major global public health issue. India is a country burdened with high TB. Increasing incidences of multidrug-resistant strains and of co-infection with HIV, urgently demands better control measures. Aminoglycosides are broad spectrum antibiotics and are an important component of any antituberculosis therapy regimen and drugs of choice especially for category II patients. Streptomycin (SM), kanamycin (KM) and amikacin (AK) are the key aminoglycosides drugs against TB and resistance to these severely affects the options for treatment. They inhibit protein synthesis by interacting with steps of translation. Several explanations have been put forward for aminoglycosides resistance but still our understanding is fragmentary. As proteins manifest most of the biological processes, these are attractive targets for developing drugs, immunodiagnostics or therapeutics. Two-dimensional gel electrophoresis is an extremely powerful tool to dissect multiprotein complexes. Whole proteome analysis of aminoglycosides susceptible and resistant isolates by two-dimensional gel electrophoresis and their identification by mass spectrometry and bioinformatics tools have been carried out. Some proteins were found to be overexpressed in resistant isolates. Few of these were identified as hypothetical proteins. In silico docking analysis showed significant interactions of these drugs with hypothetical proteins. Characterization of hypothetical proteins may provide information about new targets against resistant TB or some new more effective vaccine candidates.

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Jianke Li is form Chinese Academy of Agricultural Science, China

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The characterized and compared the proteomes of mushroom bodies (MBs), antennal lobes (ALs) and optical lobes (OLs) in the brain of both species, and biologically validated the functions related to learning and memory. Acc and Aml have evolved similar proteome signatures in MBs and OLs to drive the domain-specific neural activities. In MBs of both species, commonly enriched and enhanced functional groups related to protein metabolism and Ca2+ transport relative to ALs and OLs, suggests that proteins and Ca2+ are vital for consolidatin g learnin g and me ory via modulati n of s nap tic struc ture an d signal tra nsduction. F urthe more, in O L sof both specie ,the main ly enriche d ribonucleosid metabo lis sugge ts its vita l role as secon d messenger i npromoting ph oto transd uction. Nota bly , in A sof both s pec es,distinct pr oteo me setting hav e shaped to p rim e olfactor y learni g and me ory. In AL of Acc this i s sup ported by the enr iched c yto kel ton or gan zati n to susta i nol actory signal ng through modu lation of pl asticity i ng lomeruli a nd in tracellu lar t rans port In AL of Aml, h owever, t he enriche d functional gro ups i pli ate d in hydrog e nio n transport are in dicativ e of their impo rta nce i su pport ing olfact ory proces ses by regu lati n of synap tic transmis sion. The biologic al c nfirmati n of enhance d act iviti sof protei metaboli s ma nd si nal trans duction in A Lsan d MBs of Acc rela tive t o in A ml demo nstr tes that a stron ger sense o f olf ctory l arn ng and memor y ha s evolved i Acc. The rep orte d first in depth proteome data of honeybe e br in s ub- organ s provide a nove l insigh t into the m olecular basis of neurobiolog y, and is po tent ially u seful for further neurologic al s tudies in ho neybees and other inse cts.

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The report describes a novel scheme of mass-analyzer. Such an analyzer allows performing an analysis of bothmicroimpurities and gaseous impurities with ppb level detection limit. The analyzer is based on ion gate between two wedge-shaped reflectors. Tandem laser is used for solids analysis. Such a laser provides with removing of adsorbed particlesfrom the surface, evaporation of solid sample and laser plasma generation. Ion gate allows intensive matrix ions package cut-off during ions’ transit, thus detection limits can be improved due to exclusion of scattered matrix ions’ influence on detection of microimpurities’ ions. Suggested evaporation and plasma generation regimes from solid surfaces allow standardless analysis of both microimpurities and gaseous impurities. Achievable resolution is over 7000 within ion drift of 37 cm. Proposed ion-optical scheme of mass-analyzer allows one to build the mass-spectrometer with compact design, featuring standardless analysis.

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Statement of the Problem: The recombinant human growth hormone (rhGH) is now widely manufactured by biotechcompanies. The rhGH is used to treat growth hormone deficiency diseases. On the other side, the availability of rhGH in the black-market has continuously increased because of doping in sports. To date, the detection of GH doping is still verychallenging. In fact, the natural and the biosynthetic hGH have identical peptide sequences. So far, the valid human growth hormone anti-doping tests are based on immunological recognition. However, immunoassays have their own limitations. Thehuman growth hormone concentration in blood depends on multiple factors. The secretion of GH is increased by physical activity and thus athletes produce more GH. In addition, the secretion of GH is pulsatile and influenced by nictemeral variations. These variations may lead to non-representative GH measurements. Therefore, the next generation analysis of GH has to be more specific and accurate. Mass spectrometry coupled with separation methods such as electrophoresis and chromatography could represent a more advanced instrumental set-up to find GH doping practices.

Methodology & Theoretical Orientation: Mass spectrometry coupled to reversed phase chromatography was used to find sachemical differences between the pituitary hGH and the rhGH. Intact GH proteins were separated by C8 or C18 columns prior to mass analysis.

Findings: The pituitary extracted hGH is glycosylated, whereas the biotech product is sugar free. Moreover, by chance thisglycosylation is bounded to a tryptic fragment that is proteospecific of the GH protein. Thus, we expect to be able to measure the concentration ratio between the wild type and the synthetic one.

Conclusion & Significance: The present work represents the first building blocks towards a novel methodology for a novel hGH anti-doping test. In addition, the collected data from the analysis of different hGH preparations should lead to other practical analytical application for quality control. The availability of a test that quantifies the natural and the rhGH will also be beneficial for GH deficiency diagnosis and treatment follows

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The family Cucurbitaceae includes pumpkins, squash, musk melon, watermelons and cucumbers which are known as vine crops. Netted muskmelon or cantaloupe is one of the most widely cultivated cucurbits. Cucumis melo var. cantalupensis and Cucumis melo var. reticulatus known in Egypt as Baladi and French cantaloupe, respectively are the most famous varieties in Egypt. Previous studies have shown that cantaloupe pulp extract possesses high antioxidant and anti-inflammatory properties but nothing was traced about its peels. The objective of the present study is to evaluate the in vivo anti-inflammatory activity of the peels and pulps of the two Egyptian varieties of cantaloupe, together with UPLC-MS/MS analysis of their constituents. Pretreatment of rats with the 95% ethanol extract of the pulps and peels of the two varieties at the two dose levels of 25 and 50 mg/kg, significantly inhibit the carrageenan-induced increase in the edema volume of rat paws after three hours, except the low dose levels of the French pulps. Injection of carrageenan into the rat hind paw induced a significant increase in the hind paw prostaglandins (PEG-2), tumour necrosis factor (TNF-α) and interleukins (IL-6 and IL-1β) concentration, three hours after injection, compared with those found after saline injection. Treatment of rats with the tested extracts at both dose levels caused a significant reduction of increased PEG-2, TNF-α IL-6 and IL-1β generation by carrageenan (P<0.05). UPLC-MS/MS allowed the identification of 46 phenolic compounds including phenolic acids and flavonoids. It is worthy to note that this is the first report for the chemical and biological study of the peels of Cucumis melo var. cantalupensis and Cucumis melo var. reticulatus.

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