Search results for: tandem mass spectrometry data.

Authors: Rajesh Bhatt, Dilip Kumar Maiti

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The incompressible shear flow past a square cylinder placed parallel to a plane wall of side length A in presence of upstream rectangular cylinder of height 0.5A and width 0.25A in an inline tandem arrangement are numerically investigated using finite volume method. The discretized equations are solved by an implicit, time-marching, pressure correction based SIMPLE algorithm. This study provides the qualitative insight in to the dependency of basic structure (i.e. vortex shedding or suppression) of flow over the downstream square cylinder and the upstream rectangular cylinder (and hence the aerodynamic characteristics) on inter-cylinder spacing (S) and Reynolds number (Re). The spacing between the cylinders is varied systematically from S = 0.5A to S = 7.0A so the sensitivity of the flow structure between the cylinders can be inspected. A sudden jump in strouhal number is observed, which shows the transition of flow pattern in the wake of the cylinders. The results are presented at Re = 100 and 200 in term of Strouhal number, RMS and mean of lift and drag coefficients and contour plots for different spacing.

Keywords: square cylinder, vortex shedding, isolated, tandem arrangement, spacing distance

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Authors: S. S. Nafee, A. M. Al-Ramady, S. A. Shaheen

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Evaluated nuclear decay data for the 217Po nuclide ispresented in the present work. These data include recommended values for the half-life T1/2, α-, β--, and γ-ray emission energies and probabilities. Decay data from 221Rn α and 217Bi β—decays are presented. Q(α) has been updated based on the recent published work of the Atomic Mass Evaluation AME2012. In addition, the logft values were calculated using the Logft program from the ENSDF evaluation package. Moreover, the total internal conversion electrons has been calculated using Bricc program. Meanwhile, recommendation values or the multi-polarities have been assigned based on recently measurement yield a better intensity balance at the 254 keV and 264 keV gamma transitions.

Keywords: nuclear decay data evaluation, mass evaluation, total converison coefficients, atomic mass evaluation

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Authors: Emmanuelle Maria, Pierre Crançon, Gaëtane Lespes

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The knowledge of uranium migration processes within underground environments is a major issue in the environmental risk assessment associated with nuclear activities. This process is identified as strongly controlled by adsorption mechanisms, thus leading to strongly delayed migration paths. Colloidal ligands are likely to significantly increase the mobility of uranium in natural environments. The ability of colloids to mobilize and transport uranium depends on their origin, their nature, their structure, their stability and their reactivity with uranium. Thus, the colloidal mobilization and transport properties are often described as site-specific. In this work, the colloidal phases of two leachates obtained from two different horizons of the same podzolic soil were characterized with a speciation approach. For this purpose, a multi-technique strategy was used, based on Field-Flow Fractionation coupled to Ultraviolet, Multi-Angle Light Scattering and Inductively Coupled Plasma Mass Spectrometry (AF4-UV-MALS-ICPMS), Transmission Electron Microscopy (TEM), Electrospray Ionization Orbitrap Mass Spectrometry (ESI-Orbitrap), and Time-Resolved Laser Fluorescence Spectroscopy (TRLFS-EEM). Thus, elemental composition, size distribution, microscopic structure, colloidal stability and possible organic and/or inorganic content of colloids were determined, as well as their association with uranium. The leachates exhibit differences in their physical and chemical characteristics, mainly in the nature of organic matter constituents. The multi-technique investigation strategy used provides original data about colloidal phase structure and composition, offering a new vision of the way the uranium can be mobilized and transported in the considered soil. This information is a real significant contribution opening the way to our understanding and predicting of the colloidal transport.

Keywords: colloids, migration, multi-technique, speciation, transport, uranium

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Authors: Marwa T. Badawy, Alaa F. Bakr, Nesrine Hegazi, Mohamed A. Farag, Ahmed Abdellatif

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Diabetes Mellitus (DM) is a chronic disease affecting a large population worldwide. Africa is rich in native medicinal plants with myriad health benefits, though less explored towards the development of specific drug therapy as in diabetes. This study aims to determine the in vivo antidiabetic potential of the well-reported and traditionally used fruits of Baobab (Adansonia digitata L.) using STZ induced diabetic model. The in-vitro cytotoxic and antioxidant properties were examined using MTT assay on L-929 fibroblast cells and DPPH antioxidant assays, respectively. The extract showed minimal cytotoxicity with an IC50 value of 105.7 µg/mL. Histopathological and immunohistochemical investigations showed the hepatoprotective and the renoprotective effects of A. digitata fruits’ extract, implying its protective effects against diabetes complications. These findings were further supported by biochemical assays, which showed that i.p., injection of a low dose (150 mg/kg) of A. digitata twice a week lowered the fasting blood glucose levels, lipid profile, hepatic and renal markers. For a comprehensive overview of extract metabolites composition, ultrahigh performance (UHPLC) analysis coupled to high-resolution tandem mass spectrometry (HRMS/MS) in synchronization with molecular networks led to the annotation of 77 metabolites, among which 50% are reported for the first time in A. digitata fruits.

Keywords: adansonia digital, diabetes mellitus, metabolomics, streptozotocin, Sprague, dawley rats

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Authors: Z. Haddad, C. Abid, O. Rahli, O. Margeat, W. Dachraoui, A. Mataoui

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The present study aims to measure the volumetric mass density of NiPd-heptane nanofluids synthesized using a one-step method known as thermal decomposition of metal-surfactant complexes. The particle concentration is up to 7.55 g/l and the temperature range of the experiment is from 20°C to 50°C. The measured values were compared with the mixture theory and good agreement between the theoretical equation and measurement were obtained. Moreover, the available nanofluids volumetric mass density data in the literature is reviewed.

Keywords: NiPd nanoparticles, nanofluids, volumetric mass density, stability

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Authors: Sirikwan Ponprateep, Anchalee Tassanakajon, Vichien Rimphanitchayakit

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A Kazal-type serine proteinase inhibitor, SPIPm2, was abundantly expressed in the hemocytes and secreted into shrimp plasma has anti-viral property against white spot syndrome virus (WSSV). To discover the molecular mechanism of antiviral activity, the binding assay showed that SPIPm2 bind to the components of viral particle and shrimp hemocyte. From our previous report, viral target protein of SPIPm2 was identified, namely WSV477 using yeast two-hybrid screening. WSV477 is an early gene product of WSSV and involved in viral propagation. In this study, the co-immunoprecipitation technique and Tandem Mass Spectrometry (LC-MS/MS) was used to identify the target protein of SPIPm2 from shrimp hemocyte. The target protein of SPIPm2 was cyclophilin A. In vertebrate, cyclophilin A or peptidylprolyl isomerase A was reported to be the immune suppressor interacted with cyclosporin A involved in immune defense response. The recombinant cyclophilin A from Penaeus monodon (rPmCypA) was produced in E.coli system and purified using Ni-NTA column to confirm the protein-protein interaction. In vitro pull-down assay showed the interaction between rSPIPm2 and rPmCypA. To study the biological function of these proteins, the expression analysis of immune gene in shrimp defense pathways will be investigated after rPmCypA administration.

Keywords: cyclophilin A, protein-protein interaction, Kazal-type serine proteinase inhibitor, Penaeus monodon

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Authors: Narayana Murthy Akurathi, Vijaya Lakshmi Marella

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The literature is reviewed with regard to online Super critical fluid extraction (SFE) coupled directly with supercritical fluid chromatography (SFC) -mass spectrometry that have typically more sensitive than conventional LC-MS/MS and GC-MS/MS. It is becoming increasingly interesting to use on-line techniques that combine sample preparation, separation and detection in one analytical set up. This provides less human intervention, uses small amount of sample and organic solvent and yields enhanced analyte enrichment in a shorter time. The sample extraction is performed under light shielding and anaerobic conditions, preventing the degradation of thermo labile analytes. It may be able to analyze compounds over a wide polarity range as SFC generally uses carbon dioxide which was collected as a by-product of other chemical reactions or is collected from the atmosphere as it contributes no new chemicals to the environment. The diffusion of solutes in supercritical fluids is about ten times greater than that in liquids and about three times less than in gases which results in a decrease in resistance to mass transfer in the column and allows for fast high resolution separations. The drawback of SFC when using carbon dioxide as mobile phase is that the direct introduction of water samples poses a series of problems, water must therefore be eliminated before it reaches the analytical column. Hundreds of compounds analysed simultaneously by simple enclosing in an extraction vessel. This is mainly applicable for pharmaceutical industry where it can analyse fatty acids and phospholipids that have many analogues as their UV spectrum is very similar, trace additives in polymers, cleaning validation can be conducted by putting swab sample in an extraction vessel, analysing hundreds of pesticides with good resolution.

Keywords: super critical fluid extraction (SFE), super critical fluid chromatography (SFC), LCMS/MS, GCMS/MS

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Authors: R. Velvarska, A. Vrablik, M. Fiedlerova, R. Cerny

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Near-infrared spectrometry (NIR) was tested as a rapid and alternative tool for determination of biodiesel oxidation stability. A PetroOxy method is standardly used for the determination, but this method is hazardous due to the possibility of explosion and ignition of flammable fuels. The second disadvantage is time consuming. The near-infrared spectrometry served for the development of the calibration model which was composed of 133 real samples (calibration standards). The reference values of these standards were obtained by PetroOxy method. Many chemometric diagnostics were used for the development of the final NIR model with the aim to have accurate prediction of the oxidation stability. The final NIR model was validated by 30 validation standards. The repeatability was determined as well with the acceptable residual standard deviation (8.59 %). The NIR spectrometry has proved to be an accurate alternative method for the determination of biodiesel oxidation stability with advantages as the time and cost saving, non-destructive character of analyzing and the possibility of online monitoring in safe mode.

Keywords: biodiesel, fatty acid methyl ester, NIR, oxidation stability

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Authors: Laure Wiest, Barbara Giroud, Azziz Assoumani, Francois Lestremau, Emmanuelle Vulliet

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Due to their production at high tonnages and their extensive use, surfactants are contaminants among those determined at the highest concentrations in wastewater. However, analytical methods and data regarding their occurrence in river water are scarce and concern only a few families, mainly anionic surfactants. The objective of this study was to develop an analytical method to extract and analyze a wide variety of surfactants in a minimum of steps, with a sensitivity compatible with the detection of ultra-traces in surface waters. 27 substances, from 12 families of surfactants, anionic, cationic and non-ionic were selected for method optimization. Different retention mechanisms for the extraction by solid phase extraction (SPE) were tested and compared in order to improve their detection by liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS). The best results were finally obtained with a C18 grafted silica LC column and a polymer cartridge with hydrophilic lipophilic balance (HLB), and the method developed allows the extraction of the three types of surfactants with satisfactory recoveries. The final analytical method comprised only one extraction and two LC injections. It was validated and applied for the quantification of surfactants in 36 river samples. The method's limits of quantification (LQ), intra- and inter-day precision and accuracy were evaluated, and good performances were obtained for the 27 substances. As these compounds have many areas of application, contaminations of instrument and method blanks were observed and considered for the determination of LQ. Nevertheless, with LQ between 15 and 485 ng/L, and accuracy of over 80%, this method was suitable for monitoring surfactants in surface waters. Application on French river samples revealed the presence of anionic, cationic and non-ionic surfactants with median concentrations ranging from 24 ng/L for octylphenol ethoxylates (OPEO) to 4.6 µg/L for linear alkylbenzenesulfonates (LAS). The analytical method developed in this work will therefore be useful for future monitoring of surfactants in waters. Moreover, this method, which shows good performances for anionic, non-ionic and cationic surfactants, may be easily adapted to other surfactants.

Keywords: anionic surfactant, cationic surfactant, LC-MS/MS, non-ionic surfactant, SPE, surface water

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Authors: Alba Luna Jimenez, Maria Dolores Hernando

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The administration of veterinary treatments at higher doses than the recommended Varroa mite control in beehive matrices has the potential to generate residues in the honeybee colony and in the derived products for consumption. Honeybee colonies can also be indirectly exposed to residues of plant protection products when foraging in crops, wildflowers near the crops, or in urban gardens just after spraying. The study evaluates the presence of both types of residues, veterinary treatments, and pesticides in beeswax, bee bread, and honey. The study was carried out in apiaries located in agricultural zones and forest areas in Andalusia, Spain. Up to nineteen residues were identified above LOQ using gas chromatography-triple quadrupole-mass spectrometry analysis (GC-MS/MS). Samples were extracted by a modified QuEChERs method. Chlorfenvinphos was detected in beeswax and bee bread despite its use is not authorized for Varroa mite control. Residues of fluvalinate-tau, authorized as veterinary treatment, were detected in most of the samples of beeswax and bee bread, presumably due to overdose or also to its potential for accumulation associated with its marked liposolubility. Residues of plant protection products were also detected in samples of beeswax and bee bread. Pesticide residues were detected above the LOQ that was established at 5 µg.kg⁻¹, which is the minimum concentration that can be quantified with acceptable accuracy and precision, as described in the European guidelines for pesticide residue analysis SANTE/11945/2015. No residues of phytosanitary treatments used in agriculture were detected in honey.

Keywords: honeybee colony, mass spectrometry analysis, pesticide residues, Varroa destructor, veterinary treatment

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Authors: Jaemoon Lim

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To construct the lumped spring-mass model considering the occupants for the offset frontal crash, the SISAME software and the NHTSA test data were used. The data on 56 kph 40% offset frontal vehicle to deformable barrier crash test of a MY2007 Mazda 6 4-door sedan were obtained from NHTSA test database. The overall behaviors of B-pillar and engine of simulation models agreed very well with the test data. The trends of accelerations at the driver and passenger head were similar but big differences in peak values. The differences of peak values caused the large errors of the HIC36 and 3 ms chest g’s. To predict well the behaviors of dummies, the spring-mass model for the offset frontal crash needs to be improved.

Keywords: chest g’s, HIC36, lumped spring-mass model, offset frontal impact, SISAME

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Authors: Fatima Arrutia, Francisco Amador Riera

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The meat industry generates large volumes of blood as a result of meat processing. Several industrial procedures have been implemented in order to treat this by-product, but are focused on the production of low-value products, and in many cases, blood is simply discarded as waste. Besides, in addition to economic interests, there is an environmental concern due to bloodborne pathogens and other chemical contaminants found in blood. Consequently, there is a dire need to find extensive uses for blood that can be both applicable to industrial scale and able to yield high value-added products. Blood has been recognized as an important source of protein. The main blood serum protein in mammals is serum albumin. One of the top trends in food market is functional foods. Among them, bioactive peptides can be obtained from protein sources by microbiological fermentation or enzymatic and chemical hydrolysis. Bioactive peptides are short amino acid sequences that can have a positive impact on health when administered. The main drawback for bioactive peptide production is the high cost of the isolation, purification and characterization techniques (such as chromatography and mass spectrometry) that make unaffordable the scale-up. On the other hand, membrane technologies are very suitable to apply to the industry because they offer a very easy scale-up and are low-cost technologies, compared to other traditional separation methods. In this work, the possibility of obtaining bioactive peptide fractions from serum albumin by means of a simple procedure of only 2 steps (hydrolysis and membrane filtration) was evaluated, as an exploratory study for possible industrial application. The methodology used in this work was, firstly, a tryptic hydrolysis of serum albumin in order to release the peptides from the protein. The protein was previously subjected to a thermal treatment in order to enhance the enzyme cleavage and thus the peptide yield. Then, the obtained hydrolysate was filtered through a nanofiltration/ultrafiltration flat rig at three different pH values with two different membrane materials, so as to compare membrane performance. The corresponding permeates were analyzed by liquid chromatography-tandem mass spectrometry technology in order to obtain the peptide sequences present in each permeate. Finally, different concentrations of every permeate were evaluated for their in vitro antihypertensive and antioxidant activities though ACE-inhibition and DPPH radical scavenging tests. The hydrolysis process with the previous thermal treatment allowed achieving a degree of hydrolysis of the 49.66% of the maximum possible. It was found that peptides were best transmitted to the permeate stream at pH values that corresponded to their isoelectric points. Best selectivity between peptide groups was achieved at basic pH values. Differences in peptide content were found between membranes and also between pH values for the same membrane. The antioxidant activity of all permeates was high compared with the control only for the highest dose. However, antihypertensive activity was best for intermediate concentrations, rather than higher or lower doses. Therefore, although differences between them, all permeates were promising regarding antihypertensive and antioxidant properties.

Keywords: bioactive peptides, bovine serum albumin, hydrolysis, membrane filtration

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Authors: Mohamad Ammar Ayass, Natalya Griko, Victor Pashkov, Wanying Cao, Kevin Zhu, Jin Zhang, Lina Abi Mosleh

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Respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent for coronavirus disease 2019 (COVID-19). Early evidence pointed at the angiotensin-converting enzyme 2 (ACE-2) expressed on the epithelial cells of the lung as the main entry point of SARS-CoV-2 into the cells. The viral entry is mediated by the binding of the Receptor Binding Domain (RBD) of the spike protein that is expressed on the surface of the virus to the ACE-2 receptor. As the number of SARS-CoV-2 variants continues to increase, mutations arising in the RBD of SARS-CoV-2 may lead to the ineffectiveness of RBD targeted neutralizing antibodies. To address this limitation, the objective of this study is to develop a combination of aptamers that target different regions of the RBD, preventing the binding of the spike protein to ACE-2 receptor and subsequent viral entry and replication. A safe and innovative biomedical tool was developed to inhibit viral infection and reduce the harms of COVID-19. In the present study, DNA aptamers were developed against a recombinant trimer S protein using the Systematic Evolution of Ligands by Exponential enrichment (SELEX). Negative selection was introduced at round number 7 to select for aptamers that bind specifically to the RBD domain. A series of 9 aptamers (ADI2010, ADI2011, ADI201L, ADI203L, ADI205L, ADIR68, ADIR74, ADIR80, ADIR83) were selected and characterized with high binding affinity and specificity to the RBD of the spike protein. Aptamers (ADI25, ADI2009, ADI203L) were able to bind and pull down endogenous spike protein expressed on the surface of SARS-CoV-2 virus in COVID-19 positive patient samples and determined by liquid chromatography- tandem mass spectrometry analysis (LC-MS/MS). LC-MS/MS data confirmed that aptamers can bind to the RBD of the spike protein. Furthermore, results indicated that the combination of the 9 best aptamers inhibited the binding of the purified trimer spike protein to the ACE-2 receptor found on the surface of Vero E6 cells. In the same experiment, the combined aptamers displayed a better neutralizing effect than antibodies. The data suggests that the selected aptamers could be used in therapy to neutralize the effect of the SARS-CoV-2 virus by inhibiting the interaction between the RBD and ACE-2 receptor, preventing viral entry into target cells and therefore blocking viral replication.

Keywords: aptamer, ACE-2 receptor, binding inhibitor, COVID-19, spike protein, SARS-CoV-2, treatment

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Authors: Kooshan Nayebzadeh, Maryam Enteshari, Abdorreza Mohammadi

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The oxidative stability of mayonnaise under different storage temperatures (4 and 25˚C) during 6-month shelf-life was investigated by different analytical methods. In this study, headspace single-drop microextarction (HS-SDME) combined with gas chromatography-mass spectrometry (GC-MS) as a green, sensitive and rapid technique was applied to evaluate oxidative state in mayonnaise. Oxidation changes of extracted oil from mayonnaise were monitored by analytical parameters including peroxide value (PV), p-Anisidine value (p-An V), thiobarbituric acid value (TBA), and oxidative stability index (OSI). Hexanal and heptanal as secondary volatile oxidation compounds were determined by HS-SDME/GC-MS method in mayonnaise matrix. The rate of oxidation in mayonnaises increased during storage and it was determined greater at 25 ˚C. The values of Anisidine and TBA were gradually enhanced during 6 months, while the amount of OSI decreased. At both temperatures, the content of hexanal was higher than heptanal during all storage periods. Also significant increments in hexanal and heptanal concentrations in the second and sixth month of storage have been observed. Hexanal concentrations in mayonnaises which were stored at 25 ˚C and during storage time showed the highest values. It can be concluded that the temperature and duration of storage time are definitive parameters which affect on quality and oxidative stability of mayonnaise. Additionally, hexanal content in comparison to heptanal is a more reliable oxidative indicator and HS-SDME/GC-MS can be applied in a quick and simple manner.

Keywords: oxidative stability, mayonnaise, headspace single-drop microextarction (HS-SDME), shelf-life

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Authors: Hossein Navid, Maryam Adeli Khadem, Shahin Oustan, Mahmoud Zareie

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Among the nutrients needed by the plants, three elements containing nitrate, phosphorus and potassium are more important. The objective of this research was measuring these nutrient amounts in soil using Fourier transform infrared spectroscopy in range of 400- 4000 cm-1. Soil samples for different soil types (sandy, clay and loam) were collected from different areas of East Azerbaijan. Three types of fertilizers in conventional farming (urea, triple superphosphate, potassium sulphate) were used for soil treatment. Each specimen was divided into two categories: The first group was used in the laboratory (direct measurement) to extract nitrate, phosphorus and potassium uptake by colorimetric method of Olsen and ammonium acetate. The second group was used to measure drug absorption spectrometry. In spectrometry, the small amount of soil samples mixed with KBr and was taken in a small pill form. For the tests, the pills were put in the center of infrared spectrometer and graphs were obtained. Analysis of data was done using MINITAB and PLSR software. The data obtained from spectrometry method were compared with amount of soil nutrients obtained from direct drug absorption using EXCEL software. There were good fitting between these two data series. For nitrate, phosphorus and potassium R2 was 79.5%, 92.0% and 81.9%, respectively. Also, results showed that the range of MIR (mid-infrared) is appropriate for determine the amount of soil nitrate and potassium and can be used in future research to obtain detailed maps of land in agricultural use.

Keywords: nitrate, phosphorus, potassium, soil nutrients, spectroscopy

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Authors: Tais Basaco, Stefanie Pektor, Josue A. Moreno, Matthias Miederer, Andreas Türler

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Radiopharmaceuticals based in monoclonal anti-body (mAb) via chemical linkers have become a potential tool in nuclear medicine because of their specificity and the large variability and availability of therapeutic radiometals. It is important to identify the conjugation sites and number of attached chelator to mAb to obtain radioimmunoconjugates with required immunoreactivity and radiostability. Girentuximab antibody (G250) is a potential candidate for radioimmunotherapy of clear cell carcinomas (RCCs) because it is reactive with CAIX antigen, a transmembrane glycoprotein overexpressed on the cell surface of most ( > 90%) (RCCs). G250 was conjugated with the bifunctional chelating agent DOTA (1,4,7,10-Tetraazacyclododecane-N,N’,N’’,N’’’-tetraacetic acid) via a benzyl-thiocyano group as a linker (p-SCN-Bn-DOTA). DOTA-G250 conjugates were analyzed by size exclusion chromatography (SE-HPLC) and by electrophoresis (SDS-PAGE). The potential site-specific conjugation was identified by liquid chromatography–mass spectrometry (LC/MS-MS) and the number of linkers per molecule of mAb was calculated using the molecular weight (MW) measured by matrix assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS). The average number obtained in the conjugates in non-reduced conditions was between 8-10 molecules of DOTA per molecule of mAb. The average number obtained in the conjugates in reduced conditions was between 1-2 and 3-4 molecules of DOTA per molecule of mAb in the light chain (LC) and heavy chain (HC) respectively. Potential DOTA modification sites of the chelator were identified in lysine residues. The biological activity of the conjugates was evaluated by flow cytometry (FACS) using CAIX negative (SKRC-18) and CAIX positive (SKRC-52). The DOTA-G250 conjugates were labelled with 177Lu with a radiochemical yield > 95% reaching specific activities of 12 MBq/µg. The stability in vitro of different types of radioconstructs was analyzed in human serum albumin (HSA). The radiostability of 177Lu-DOTA-G250 at high specific activity was increased by addition of sodium ascorbate after the labelling. The immunoreactivity was evaluated in vitro and in vivo. Binding to CAIX positive cells (SK-RC-52) at different specific activities was higher for conjugates with less DOTA content. Protein dose was optimized in mice with subcutaneously growing SK-RC-52 tumors using different amounts of 177Lu- DOTA-G250.

Keywords: mass spectrometry, monoclonal antibody, radiopharmaceuticals, radioimmunotheray, renal cancer

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Authors: V. V. Povoroznyuk, Lar. P. Martynyuk, N. I. Dzerovych, Lil. P. Martyntyuk

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Objective: Menopause-related changes in female body are associated with the greater risk of metabolic syndrome (MS), which includes obesity, dyslipidemia, impaired glucose tolerance, hypertension. The aim of our study was to reveal peculiarities of fat and lean mass distribution between postmenopausal women with abdominal obesity and with MS. Materials and Methods: The sample consisted of 43 postmenopausal 60 – 69 years old women (age: mean = 64,8; S.D. = 0,4); duration of menopause: mean = 14,5; S.D.= 0,9). The diagnosis of MS was considered according to IDF (2005 yr) criteria. Lean and fat mass distrubution were measured by dual-energy X-ray absortiometry, and were compared for the cohorts with and without MS. Data were analyzed using Statistical Package 6.0 (Statsoft). Results: Findings revealed that 24 (55,8 %) of postmenopausal women had MS. In patients with and without MS compared, fat mass was higher in the former group (41248,25±2263,89 and 29817,68±2397,78 respectively; F=11,9; p=0,001) and at different body regions also: gynoid fat (6563,72±348,19 and 5115,21±392,43 respectively; F=7,6; p=0,008), android fat (3815,45±200,8128 and 2798,15±282,79 respectively; F=9,06; p=0,004. Lean mass comparing didn’t show significant differences in female with and without MS (42548,0±1239,18 and 40667,53±1223,78 respectively; F=1,1; p=0,29) and at different body regions also. Conclusion: These findings suggest that in postmenopausal women with MS there is prevalence of fat mass without increasing of lean mass quantity in compare to female with abdominal obesity without MS.

Keywords: lean mass, fat mass, овesity, metabolic syndrome, women, postmenopausal period

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Authors: Leonard Lipovich, Pattaraporn Thepsuwan, Anton-Scott Goustin, Juan Cai, Donghong Ju, James B. Brown

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Two-thirds of human genes do not encode any known proteins. Aside from long non-coding RNA (lncRNA) genes with recently-discovered functions, the ~40,000 non-protein-coding human genes remain poorly understood, and a role for their transcripts as de-facto unconventional messenger RNAs has not been formally excluded. Ribosome profiling (Riboseq) predicts translational potential, but without independent evidence of proteins from lncRNA open reading frames (ORFs), ribosome binding of lncRNAs does not prove translation. Previously, we mass-spectrometrically documented translation of specific lncRNAs in human K562 and GM12878 cells. We now examined lncRNA translation in human MCF7 cells, integrating strand-specific Illumina RNAseq, Riboseq, and deep mass spectrometry in biological quadruplicates performed at two core facilities (BGI, China; City of Hope, USA). We excluded known-protein matches. UCSC Genome Browser-assisted manual annotation of imperfect (tryptic-digest-peptides)-to-(lncRNA-three-frame-translations) alignments revealed three peptides hypothetically explicable by 'stop-to-nonstop' in-frame replacement of stop codons by amino acids in two ORFs of the lncRNA MMP24-AS1. To search for this phenomenon genomewide, we designed and implemented a novel pipeline, matching tryptic-digest spectra to wildcard-instead-of-stop versions of repeat-masked, six-frame, whole-genome translations. Along with singleton putative stop-to-nonstop events affecting four other lncRNAs, we identified 24 additional peptides with stop-to-nonstop in-frame substitutions from multiple positive-strand MMP24-AS1 ORFs. Only UAG and UGA, never UAA, stop codons were impacted. All MMP24-AS1-matching spectra met the same significance thresholds as high-confidence known-protein signatures. Targeted resequencing of MMP24-AS1 genomic DNA and cDNA from the same samples did not reveal any mutations, polymorphisms, or sequencing-detectable RNA editing. This unprecedented apparent gene-specific violation of the genetic code highlights the importance of matching peptides to whole-genome, not known-genes-only, ORFs in mass-spectrometry workflows, and suggests a new mechanism enhancing the combinatorial complexity of the proteome. Funding: NIH Director’s New Innovator Award 1DP2-CA196375 to LL.

Keywords: genetic code, lncRNA, long non-coding RNA, mass spectrometry, proteogenomics, ribo-seq, ribosome, RNAseq

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Authors: Eleni C. Mazarakioti, Anastasios Zotos, Anna-Akrivi Thomatou, Efthimios Kokkotos, Achilleas Kontogeorgos, Athanasios Ladavos, Angelos Patakas

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“Gigantes Elefantes” is a particularly dynamic crop of giant beans cultivated in western Macedonia (Greece). This variety of large beans growing in this area and specifically in the regions of Prespes and Kastoria is a protected designation of origin (PDO) species with high nutritional quality. Mislabeling of geographical origin and blending with unidentified samples are common fraudulent practices in Greek food market with financial and possible health consequences. In the last decades, multi-elemental composition analysis has been used in identifying the geographical origin of foods and agricultural products. In an attempt to discriminate the authenticity of Greek beans, multi-elemental analysis (Ag, Al, As, B, Ba, Be, Ca, Cd, Co, Cr, Cs, Cu, Fe, Ga, Ge, K, Li, Mg, Mn, Mo, Na, Nb, Ni, P, Pb, Rb, Re, Se, Sr, Ta, Ti, Tl, U, V, W, Zn, Zr) was performed by inductively coupled plasma mass spectrometry (ICP-MS) on 320 samples of beans, originated from Greece (Prespes and Kastoria), China and Poland. All samples were collected during the autumn of 2021. The obtained data were analysed by principal component analysis (PCA), an unsupervised statistical method, which allows for to reduce of the dimensionality of the enormous datasets. Statistical analysis revealed a clear separation of beans that had been cultivated in Greece compared with those from China and Poland. An adequate discrimination of geographical origin between bean samples originating from the two Greece regions, Prespes and Kastoria, was also evident. Our results suggest that multi-elemental analysis combined with the appropriate multivariate statistical method could be a useful tool for bean’s geographical authentication. Acknowledgment: This research has been financed by the Public Investment Programme/General Secretariat for Research and Innovation, under the call “YPOERGO 3, code 2018SE01300000: project title: ‘Elaboration and implementation of methodology for authenticity and geographical origin assessment of agricultural products.

Keywords: geographical origin, authenticity, multi-elemental analysis, beans, ICP-MS, PCA

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Authors: Maike Andresen, Georg Dochtmann

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Due to political, social, and societal changes in labor organization, top-sharing, defined as job-sharing in leading positions, becomes more important in HRM. German companies are looking for practical and economically meaningful solutions that allow to enduringly increase women’s ratio in management, not only because of a recently implemented quota. Furthermore, supporting employees in achieving work-life balance is perceived as an important goal for a sustainable HRM to gain competitive advantage. Top-sharing is seen as being suitable to reach both goals. To evaluate determinants leading to effective top-sharing, a case study of a newly implemented top-sharing tandem in a large German enterprise was conducted over a period of 15 months. In this company, a full leadership position was split into two 60%-part-time positions held by an experienced female leader in her late career and a female college who took over her first leadership position (mid-career). We assumed a person-person fit in terms of a match of the top sharing partners’ personality profiles (Big Five) and their leadership motivations to be important prerequisites for an effective collaboration between them. We evaluated the person-person fit variables once before the tandem started to work. Both leaders were expected to learn from each other (mentoring, competency development). On an operational level, they were supposed to lead together the same employees in an effective manner (leader-member exchange), presupposing an effective cooperation between both (handing over information). To see developments over time, these processes were evaluated three times over the span of the project. Top-Sharing and the underlined processes are expected to positively influence the tandem’s performance which has been evaluated twice, at the beginning and the end of the project, to assess its development over time as well. The evaluation of the personality and the basic motives suggests that both executives can be a successful top-sharing tandem. The competency evaluations (supervisor as well as self-assessment) increased over the time span. Although the top sharing tandem worked on equal terms, they implemented rather classical than peer-mentoring due to different career ambitions of the tandem partners. Thus, opportunities were not used completely. Team-member exchange scores proved the good cooperation between the top-sharers. Although the employees did not evaluate the leader-member-exchange between them and the two leaders of the tandem homogeneously, the top-sharing tandem itself did not have the impression that the employees’ task performance depended on whom of the tandem was responsible for the task. Furthermore, top-sharing did not negatively influence the performance of both leaders. During qualitative interviews with the top-sharers and their team, we found that the top-sharers could focus more easily on their tasks. The results suggest positive outcomes of top-sharing (e.g. competency improvement, learning from each other through mentoring). Top-Sharing does not hamper performance. Thus, further research and practical implementations are suggested. As part-time jobs are still more often a female solution to increase their work-life- and work-family-balance, top-sharing may be a suitable solution to increase the woman’s ratio in leadership positions as well as to sustainable increase work-life-balance of executives.

Keywords: mentoring, part-time leadership, top-sharing, work-life-balance

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Authors: Nicoleta Simona Vedeanu, Rares Stiufiuc, Dana Alina Magdas

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A detailed knowledge of the teeth structure is mandatory to understand and explain the defects and the dental pathology, but especially to take a correct decision regarding dental prophylaxis and treatment. The present work is an alternative study to the traditional investigation methods used in dentistry, a study based on the use of modern, sensitive physical methods to investigate human enamel and dentin. For the present study, several teeth collected from patients of different ages were used for structural and dietary investigation. The samples were investigated by Raman spectroscopy for the molecular structure analysis of dentin and enamel, atomic force microscopy (AFM) to view the dental topography at the micrometric size and mass spectrometry for isotopic ratios as a fingerprint of patients’ personal diet. The obtained Raman spectra and their interpretation are in good correlation with the literature and may give medical information by comparing affected dental structures with healthy ones. AFM technique gave us the possibility to study in details the dentin and enamel surface to collect information about dental hardness or dental structural changes. δ¹³C values obtained for the studied samples can be classified in C4 category specific to young people and children diet (sweets, cereals, juices, pastry). The methods used in this attempt furnished important information about dentin and enamel structure and dietary habits and each of the three proposed methods can be extended at a larger level in the study of the teeth structure.

Keywords: AFM, dentine, enamel, Raman spectroscopy

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Authors: Deepanjali Gurav, Kun Qian

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In-vitro metabolic diagnosis relies on designed materials-based analytical platforms for detection of selected metabolites in biological samples, which has a key role in disease detection and therapeutic evaluation in clinics. However, the basic challenge deals with developing a simple approach for metabolic analysis in bio-samples with high sample complexity and low molecular abundance. In this work, we report a designer plasmonic nanoshells based platform for direct detection of small metabolites in clinical samples for in-vitro metabolic diagnostics. We first synthesized a series of plasmonic core-shell particles with tunable nanoshell structures. The optimized plasmonic nanoshells as new matrices allowed fast, multiplex, sensitive, and selective LDI MS (Laser desorption/ionization mass spectrometry) detection of small metabolites in 0.5 μL of bio-fluids without enrichment or purification. Furthermore, coupling with isotopic quantification of selected metabolites, we demonstrated the use of these plasmonic nanoshells for disease detection and therapeutic evaluation in clinics. For disease detection, we identified patients with postoperative brain infection through glucose quantitation and daily monitoring by cerebrospinal fluid (CSF) analysis. For therapeutic evaluation, we investigated drug distribution in blood and CSF systems and validated the function and permeability of blood-brain/CSF-barriers, during therapeutic treatment of patients with cerebral edema for pharmacokinetic study. Our work sheds light on the design of materials for high-performance metabolic analysis and precision diagnostics in real cases.

Keywords: plasmonic nanoparticles, metabolites, fingerprinting, mass spectrometry, in-vitro diagnostics

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Authors: Azziz Assoumani, Francois Lestremau, Celine Ferret, Benedicte Lepot, Morgane Salomon, Helene Budzinski, Marie-Helene Devier, Pierre Labadie, Karyn Le Menach, Patrick Pardon, Laure Wiest, Emmanuelle Vulliet, Pierre-Francois Staub

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Seven French wastewater treatment plants (WWTP) were monitored for 53 contaminants of emerging concern within a nation-wide monitoring campaign in surface waters, which took place in 2018. The overall objective of the 2018 campaign was to provide the exercise of prioritization of emerging substances, which is being carried out in 2021, with monitoring data. This exercise should make it possible to update the list of relevant substances to be monitored (SPAS) as part of future water framework directive monitoring programmes, which will be implemented in the next water body management cycle (2022). One sampling campaign was performed in October 2018 in the seven WWTP, where affluent and sludge samples were collected. Surface water samples were collected in September 2018 at three to five sites upstream and downstream the point of effluent discharge of each WWTP. The contaminants (36 biocides and 17 surfactants, selected by the Prioritization Experts Committee) were determined in the seven WWTP effluent and sludge samples and in surface water samples by liquid or gas chromatography coupled with tandem mass spectrometry, depending on the contaminant. Nine surfactants and three biocides were quantified at least in one WWTP effluent sample. Linear alkylbenzene sulfonic acids (LAS) and fipronil were quantified in all samples; the LAS were quantified at the highest median concentrations. Twelve surfactants and 13 biocides were quantified in at least one sludge sample. The LAS and didecyldimethylammonium were quantified in all samples and at the highest median concentrations. Higher concentration levels of the substances quantified in WWTP effluent samples were observed in the surface water samples collected downstream the effluents discharge points, compared with the samples collected upstream, suggesting a contribution of the WWTP effluents in the contamination of surface waters.

Keywords: contaminants of emerging concern, effluent, monitoring, river water, sludge

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Authors: J. J. Peña, J. Morales, J. García-Ravelo, L. Arcos-Díaz

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The Point canonical transformation method is applied for solving the Schrödinger equation with position-dependent mass. This class of problem has been solved for continuous mass distributions. In this work, a staggered mass distribution for the case of a free particle in an infinite square well potential has been proposed. The continuity conditions as well as normalization for the wave function are also considered. The proposal can be used for dealing with other kind of staggered mass distributions in the Schrödinger equation with different quantum potentials.

Keywords: free particle, point canonical transformation method, position-dependent mass, staggered mass distribution

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Authors: M. Belhadj Lachachi, Tayeb Benabdallah, M. Hadj Youcef, Jason M. Lynama

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The application of inorganic chemistry to catalysis and environmental chemistry is a rapidly developing field, and novel catalytic metal complexes are now having an impact on the industrial development practice. Advances in organometallic chemistry are crucial for improving the design of compounds to reduce toxic side effects and understand their mechanisms of action. The reaction of platinum(II) organometallic complexes with bidentate Schiff bases derived from 2-Hydroxynaphtalydeneaniline have been carried out. It concerns N,N’-naphtalidene para-nitroaniline (1-a), the, the N,N’-naphtalidene para-ethoxyaniline (1-b), the N,N’-naphtalideneaniline (1-c), the N,N’-naphtalidene para-chloroaniline (1-d) and the N,N’-naphtalidene para-methoxyaniline (1-e). The ligands were fully characterized by I.R., elemental analysis, 1H-NMR, 13C-NMR, ESI Mass Spectrometry and X-Ray Diffraction. The resulting metal complexes were obtained as a cationic species, through a simple substitution reaction, leading to two geometric isomers [1, 2], and characterized by IR, 1H-NMR, 13C-NMR, LIFDI Mass Spectrometry and supported by Elemental Analysis and X-Ray diffraction. Furthermore, a bimetallic platinum complex was prepared from the same ligands and dichloro(1,5-cyclooctadiene)platinum and characterized by X-Ray diffraction [3]The catalytic properties of the prepared platinum complexes in the hydrogenative and dehydrogenative silylation of styrene were investigated, and reaction kinetics conversion to products was determined by 1H-NMR and confirmed by GC-MS. This presentation will detail a comparison of the catalytic activity of five platinum organometallic complexes bearing different Schiff base ligands in the hydrosilylation of styrene, varying the experimental conditions of temperature, nature of the complex and the loading of the catalyst.

Keywords: catalysis, hydrosilylation, organometallic, schiff base

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Authors: Rabia Waseem, Low Kah Hin, Najihah Mohamed Hashim

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The variability in the chemical components of the Syzygium species essential oils has been evaluated. The leaves of Syzygium species have been collected from Perak, Malaysia. The essential oils extracted by using the conventional Hydro-distillation extraction procedure and analyzed by using Gas chromatography System attached with Mass Spectrometry (GCMS). Twenty-seven constituents were found in Syzygium species in which the major constituents include: α-Pinene (3.94%), α-Thujene (2.16%), α-Terpineol (2.95%), g-Elemene (2.89%) and D-Limonene (14.59%). The aim of this study was the comparison between the evaluated data and existing literature to fortify the major variability through statistical analysis.

Keywords: chemotaxonomy, cluster analysis, essential oil, medicinal plants, statistical analysis

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Authors: Rama Debbarma, Debanjan Das

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The performance of multiple tuned mass dampers to mitigate the seismic vibration of structures considering real time history data is investigated in this paper. Three different real earthquake time history data like Kobe, Imperial Valley and Mammoth Lake are taken in the present study. The multiple tuned mass dampers (MTMD) are distributed at each storey. For comparative study, single tuned mass damper (STMD) is installed at top of the similar structure. This study is conducted for a fixed mass ratio (5%) and fixed damping ratio (5%) of structures. Numerical study is performed to evaluate the effectiveness of MTMDs and overall system performance. The displacement, acceleration, base shear and storey drift are obtained for both combined system (structure with MTMD and structure with STMD) for all earthquakes. The same responses are also obtained for structure without damper system. From obtained results, it is investigated that the MTMD configuration is more effective for controlling the seismic response of the primary system with compare to STMD configuration.

Keywords: Earthquake, multiple tuned mass dampers, single tuned mass damper, Time history.

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Authors: Meghana Shankara, Priyadarshini Natarajan

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Infrared (IR) spectroscopy has revolutionized the way we look at materials around us. Unraveling the pattern in the molecular spectra of materials to analyze the composition and properties of it has been one of the most interesting challenges in modern science. Applications of the IR spectrometry are numerous in the field’s pharmaceuticals, health, food and nutrition, oils, agriculture, construction, polymers, beverage, fabrics and much more limited only by the curiosity of the people. Near Infrared (NIR) spectrometry is applied robustly in analyzing the solids and liquid substances because of its non-destructive analysis method. In this paper, we have reviewed the application of NIR spectrometry in milk quality analysis and have presented the modes of measurement applied in NIRS measurement setup, Design of Experiment (DoE), classification/quantification algorithms used in the case of milk composition prediction like Fat%, Protein%, Lactose%, Solids Not Fat (SNF%) along with different approaches for adulterant identification. We have also discussed the important NIR ranges for the chosen milk parameters. The performance metrics used in the comparison of the various Chemometric approaches include Root Mean Square Error (RMSE), R^2, slope, offset, sensitivity, specificity and accuracy

Keywords: chemometrics, design of experiment, milk quality analysis, NIRS measurement modes

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Authors: Al-Bogami Abdullah Saad

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We reported the environmental benign synthesis of chalcones, 2-pyrazolines and cyclohexanones under microwave irradiation. Chalcones were obtained by the condensation of each of 2-hydroxyacetophenone derivatives with α-naphthaldehyde under microwave irradiation. The condensation reactions of each of synthesized chalcones with phenyl hydrazine under microwave irradiation in the presence of dry acetic acid as a cyclizing agent gave 2-pyrazolines. Also, the new cyclohexenone derivatives, valuable intermediates to synthesize fused heterocycles, have been prepared by the cyclocondensation of each of hydroxychalcones with ethyl acetoacetate. The structures of the synthesized compounds were elucidated by Infrared (IR) spectrometry, Nuclear Magnetic Resonance (NMR), Mass Spectrometry(MS) and elmental analysis. The results indicate that unlike classical heating, microwave irradiation results in higher yields with shorter and cleaner reactions. The synthesized compounds were screened for antimicrobial activity against Staphylococcus aureus, Escherichia coli, Candida Albicans and Aspergillus niger. We clarified the effects of different substituents in the tested compounds on the obtaind antibacterial activities and antifungal activities.

Keywords: microwave irradiation, 2-Hydroxyacetophenone, α-Naphthaldehyde, pyrazoline, cyclohexenone, antimicrobial activity

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Authors: Jin Young Kim, Kwon Kyoo Kang

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The SGR1 (STAYGREEN1) protein is a critical regulator of plant leaves in chlorophyll degradation and senescence. The functions and mechanisms of tomato SGR1 action are poorly understood and worthy of further investigation. To investigate the function of the SGR1 gene, we generated a SGR1-knockout (KO) null line via clustered regularly interspaced short palindromic repeats (CRISPR)/Cas9-mediated gene editing and conducted RNA sequencing and gas chromatography tandem mass spectrometry (GC-MS/MS) analysis to identify the differentially expressed genes. The SlSGR1 (Solanum lycopersicum SGR1) knockout null line clearly showed a turbid brown color with significantly higher chlorophyll and carotenoid content compared to wild-type (WT) fruit. Differential gene expression analysis revealed 728 differentially expressed genes (DEGs) between WT and sgr1 #1-6 line, including 263 and 465 downregulated and upregulated genes, respectively, for which fold change was >2, and the adjusted p-value was <0.05. Most of the DEGs were related to photosynthesis and chloroplast function. In addition, the pigment, carotenoid changes in sgr1 #1-6 line was accumulated of key primary metabolites such as sucrose and its derivatives (fructose, galactinol, raffinose), glycolytic intermediates (glucose, G6P, Fru6P) and tricarboxylic acid cycle (TCA) intermediates (malate and fumarate). Taken together, the transcriptome and metabolite profiles of SGR1-KO lines presented here provide evidence for the mechanisms underlying the effects of SGR1 and molecular pathways involved in chlorophyll degradation and carotenoid biosynthesis.

Keywords: tomato, CRISPR/Cas9, null line, RNA-sequencing, metabolite profiling

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