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Here, we demonstrate mid‐field 1H NMR spectroscopy combined with chemometrics to be powerful in the classification and authentication of motor oils (MOs). The 1H NMR data were processed with a new algorithm for simultaneous phase and baseline correction, which, for crowded spectra such as those of the refinery products, allowed for more accurate estimation of phase parameters than other literature approaches tested. A principal component analysis (PCA) model based on the unbinned CH3 fingerprint region (0.6–1.0 ppm) enabled the differentiation of hydrocracked and poly‐α‐olefin‐based MOs and was effective in resolving mixtures of these base stocks with conventional base oils. PCA analysis of the 1.0‐ to 1.14‐ppm region enabled the detection of poly (isobutylene) additive and was useful for differentiating between single‐grade and multigrade MOs. Non‐equidistantly binned 1H NMR data were used to detect the addition of esters and to establish discriminant models for classifying MOs by viscosity grade and by major categories of synthetic, semisynthetic, and mineral oils. The performances of four classifiers (linear discriminant analysis [LDA], quadratic discriminant analysis [QDA], naïve Bayes classifier [NBC], and support vector machine [SVM]) with and without PCA dimensionality reduction were compared. In both tasks, SVM showed the best efficiency, with average error rates of ~2.3% and 8.15% for predicting major MO categories and viscosity grades, respectively. The potential to merge spectra collected from different NMR instruments is discussed for models based on spectral binning. It is also shown that small errors in phase parameters are not detrimental to binning‐based PCA models. [ABSTRACT FROM AUTHOR]

Biodiesel is an eco-friendly, renewable alternative fuel, and it can be obtained from soybean oil, vegetable oils, animal fat, or microalgae. This study presents a comprehensive investigation into the production and characterization of microalgae biodiesel utilizing multiple analytical techniques, including CHNSO analysis, Fourier-transform infrared spectroscopy (FTIR), gas chromatography--mass spectrometry (GC--MS), and proton nuclear magnetic resonance spectroscopy (¹H NMR). The CHNSO analysis revealed the elemental composition of biodiesel blends, highlighting the effects of TiO2 nanoparticle concentrations on carbon, nitrogen, sulfur, and oxygen content. With increasing TiO2 concentration, a steady increase in the carbon content and a gradual decrease in the nitrogen content were observed. According to the CHNSO analysis, the sulfur content of blended biodiesel was found to be lower than that of fossil diesel, with an empirical formula of CH2.26N0.000584S0.000993O0.0517. FTIR and 1H NMR spectroscopy confirmed the synthesis of biodiesel. Fouriertransform infrared resonance confirmed the presence of ester groups at 1732 cm-1, and a prominent peak at 1,455 cm-1 indicated a higher carbon content in the blended biodiesel. GC--MS analysis identified compounds of fatty acid methyl esters (FAMEs) and hydrocarbons. The major components of FAMEs were 9-octadecenoic acid methyl ester (C19H36O2), linoleic acid ethyl ester (C20H36O2), and hexadecanoic acid methyl ester (C17H34O2), with compositions 20.65%, 9.67%, and 6.26%, respectively. The presence of methyl ester in the blended fuel suggests its potential as an alternative fuel source. [ABSTRACT FROM AUTHOR]

The electronic system of molecular-based magnets is promising for use in quantum computing devices. Magnetic resonance techniques are used for magnetization manipulation and coherence tracking. The complexes [n-Bu4N]2[Cu(opba)] and [n-Bu4N]2[Ni(opba)] have been studied by 1H NMR technique using different pulse protocols. It is shown that the interpulse delay shift and phase cycling approaches are applicable in 1H NMR, but it's not as efficient as they are in EPR. Since many nuclei positions completely suppress the unwanted echo contribution, the subensembles including the longitudinal magnetization evolution should be considered. [ABSTRACT FROM AUTHOR]

Introduction: The prevalence of type 2 diabetes has surged to epidemic proportions and despite treatment administration/adherence, some individuals experience poorly controlled diabetes. While existing literature explores metabolic changes in type 2 diabetes, understanding metabolic derangement in poorly controlled cases remains limited. Objective: This investigation aimed to characterize the urine metabolome of poorly controlled type 2 diabetes in a South African cohort. Method: Using an untargeted proton nuclear magnetic resonance metabolomics approach, urine samples from 15 poorly controlled type 2 diabetes patients and 25 healthy controls were analyzed and statistically compared to identify differentiating metabolites. Results: The poorly controlled type 2 diabetes patients were characterized by elevated concentrations of various metabolites associated with changes to the macro-fuel pathways (including carbohydrate metabolism, ketogenesis, proteolysis, and the tricarboxylic acid cycle), autophagy and/or apoptosis, an uncontrolled diet, and kidney and liver damage. Conclusion: These results indicate that inhibited cellular glucose uptake in poorly controlled type 2 diabetes significantly affects energy-producing pathways, leading to apoptosis and/or autophagy, ultimately contributing to kidney and mild liver damage. The study also suggests poor dietary compliance as a cause of the patient's uncontrolled glycemic state. Collectively these findings offer a first-time comprehensive overview of urine metabolic changes in poorly controlled type 2 diabetes and its association with secondary diseases, offering potential insights for more targeted treatment strategies to prevent disease progression, treatment efficacy, and diet/treatment compliance. [ABSTRACT FROM AUTHOR]

Prolonged ethanol (EtOH) consumption is associated with male infertility, with a decreased spermatogenesis rate as one cause. The defective maturation and development of sperm during their storage in the cauda epididymis and transit in the seminal vesicle can be another cause, possibly occurring before the drastic spermatogenesis disruption. Herein, we demonstrated that the cauda epididymis and seminal vesicle of rats, orally administered with EtOH under a regimen in which spermatogenesis was still ongoing, showed histological damage, including lesions, a decreased height of the epithelial cells and increased collagen fibers in the muscle layer, which implicated fibrosis. Lipid peroxidation (shown by malondialdehyde (MDA) levels) was observed, indicating that reactive oxygen species (ROS) were produced along with acetaldehyde during EtOH metabolism by CYP2E1. MDA, acetaldehyde and other lipid peroxidation products could further damage cellular components of the cauda epididymis and seminal vesicle, and this was supported by increased apoptosis (shown by a TUNEL assay and caspase 9/caspase 3 expression) in these two tissues of EtOH-treated rats. Consequently, the functionality of the cauda epididymis and seminal vesicle in EtOH-treated rats was impaired, as demonstrated by a decreases in 1H NMR-analyzed metabolites (e.g., carnitine, fructose), which were important for sperm development, metabolism and survival in their lumen. [ABSTRACT FROM AUTHOR]

Immersive technologies such as augmented reality (AR) have the potential to enable students to remediate invalid assumptions about molecular structure through visualizing site-specific, non-observable chemical processes. In this study, we explore how this technology-embedded instruction impacted student perceptions and experiences in a collaborative face-to-face and independent remote organic chemistry laboratory, the latter of which occurred during the COVID-19 pandemic. While we acknowledge the emotional toll of the pandemic, it afforded a unique opportunity to compare the differences in implementation when covering the same material. We used a novel AR mobile application, H NMR MoleculAR, and a complementary worksheet to support students' understanding of proton nuclear magnetic resonance (1H NMR) spectroscopy. We gathered data using a mixed-methods pre-post survey about students' perceptions and experiences in the remote and in-person environments. There were differences in student user experience and perceptions of NMR knowledge, with face-to-face students showing more positive rankings. Although lower than those in face-to-face environments, perceptions of the remote environment remained neutral or positive for all measures. There were no differences in the reported number of challenges faced, but there were unique challenges in the remote learning environment. Our findings illuminate the complexity of factors that must be considered when implementing novel technologies into instruction in face-to-face and remote environments. We conclude by describing concrete lessons learned and considerations for researchers and instructors leveraging augmented reality. [ABSTRACT FROM AUTHOR]

Background: We scrutinized variations in the proton nuclear magnetic resonance (1H NMR) lipoprotein and glycoprotein profiles among hospitalized individuals with infectious diseases. Methods: We obtained sera from 124 patients with COVID-19, 50 patients with catheter-related bacterial infections, and 50 healthy volunteers. Results were interpreted using machine learning. Results: COVID-19 patients had bigger and more abundant VLDL particles than the control group and higher VLDL-cholesterol and VLDL-triglyceride concentrations. Patients with bacterial infections showed similar trends, but differences often did not reach statistical significance. Both types of patients showed lower LDL-cholesterol concentrations than the controls. LDL were larger, and the number of particles was lower than that of the healthy individuals. HDL particles had decreased cholesterol and increased triglycerides. Small particles were reduced. Glycoproteins were increased in both groups of patients. All these alterations were more pronounced in COVID-19 patients than those with bacterial infections. The diagnostic accuracy of these profiles exceeded 90 % when distinguishing between healthy individuals and patients, and 85 % when differentiating between the two patient groups. Conclusion: Our findings highlight the potential of 1H NMR analysis for lipoproteins and glycoproteins as infection biomarkers. Additionally, they reveal differences between viral and bacterial infections, shedding light on an area with promising clinical significance.

Background: The growing consensus links exposure to fine particulate matter (PM2.5) with an increased risk of respiratory diseases. However, little is known about the additional effects of particulate matter on brainstem function in allergic rhinitis (AR). Furthermore, it is unknown to what extent the PM2.5-induced effects in the brainstem affect the inflammatory response in AR. This study aimed to determine the effects, mechanisms and consequences of brainstem neural activity altered by allergenic stimulation and PM2.5 exposure. Methods: Using an AR model of ovalbumin (OVA) elicitation and whole-body PM2.5 exposure, the metabolic profile of the brainstem post-allergen stimulation was characterized through in vivo proton magnetic resonance imaging (1H-MRS). Then, the transient receptor potential vanilloid-1 (TRPV1) neuronal expression and sensitivity in the trigeminal nerve in AR were investigated. The link between TRPV1 expression and brainstem differential metabolites was also determined. Finally, we evaluated the mediating effects of brainstem metabolites and the consequences in the brain-spleen axis in the inflammatory response of AR. Results: Exposure to allergens and PM2.5 led to changes in the metabolic profiles of the brainstem, particularly affecting levels of glutamine (Gln) and glutamate (Glu). This exposure also increased the expression and sensitivity of TRPV1+ neurons in the trigeminal nerve, with the levels of TRPV1 expression closely linked to the brainstem metabolism of Glu and Gln. Moreover, allergens increased the activity of p38, while PM2.5 led to the phosphorylation of p38 and ERK, resulting in the upregulation of TRPV1 expression. The brainstem metabolites Glu and Gln were found to partially mediate the impact of TRPV1 on AR inflammation, which was supported by the presence of pro-inflammatory changes in the brain-spleen axis. Conclusion: Brainstem metabolites are altered under allergen stimulation and additional PM2.5 exposure in AR via sensitization of the trigeminal nerve, which exacerbates the inflammatory response via the brain-splenic axis.

Objective The purpose of this study was to perform a comparative analysis of metabolite levels in serum and milk obtained from cows fed on different concentrate to forage feed ratios. Methods Eight lactating Holstein cows were divided into two groups: a high forage ratio diet (HF; 80% Italian ryegrass and 20% concentrate of daily intake of dry matter) group and a high concentrate diet (HC; 20% Italian ryegrass and 80% concentrate) group. Blood was collected from the jugular vein, and milk was sampled using a milking machine. Metabolite levels in serum and milk were estimated using proton nuclear magnetic resonance and subjected to qualitative and quantitative analyses performed using Chenomx 8.4. For statistical analysis, Student’s t-test and multivariate analysis were performed using Metaboanalyst 4.0. Results In the principal component analysis, a clear distinction between the two groups regarding milk metabolites while serum metabolites were shown in similar. In serum, 95 metabolites were identified, and 13 metabolites (include leucine, lactulose, glucose, betaine, etc.) showed significant differences between the two groups. In milk, 122 metabolites were identified, and 20 metabolites (include urea, carnitine, acetate, butyrate, arabinitol, etc.) showed significant differences. Conclusion Our results show that different concentrate to forage feed ratios impact the metabolite levels in the serum and milk of lactating Holstein cows. A higher number of metabolites in milk, including those associated with milk fat synthesis and the presence of Escherichia coli in the rumen, differed between the two groups compared to that in the serum. The results of this study provide a useful insight into the metabolites associated with different concentrate to forge feed ratios in cows and may aid in the search for potential biomarkers for subacute ruminal acidosis.

Immersive technologies such as augmented reality (AR) have the potential to enable students to remediate invalid assumptions about molecular structure through visualizing site-specific, non-observable chemical processes. In this study, we explore how this technology-embedded instruction impacted student perceptions and experiences in a collaborative face-to-face and independent remote organic chemistry laboratory, the latter of which occurred during the COVID-19 pandemic. While we acknowledge the emotional toll of the pandemic, it afforded a unique opportunity to compare the differences in implementation when covering the same material. We used a novel AR mobile application, H NMR MoleculAR, and a complementary worksheet to support students’ understanding of proton nuclear magnetic resonance (1H NMR) spectroscopy. We gathered data using a mixed-methods pre-post survey about students’ perceptions and experiences in the remote and in-person environments. There were differences in student user experience and perceptions of NMR knowledge, with face-to-face students showing more positive rankings. Although lower than those in face-to-face environments, perceptions of the remote environment remained neutral or positive for all measures. There were no differences in the reported number of challenges faced, but there were unique challenges in the remote learning environment. Our findings illuminate the complexity of factors that must be considered when implementing novel technologies into instruction in face-to-face and remote environments. We conclude by describing concrete lessons learned and considerations for researchers and instructors leveraging augmented reality.

This work focused on the production of one-part geopolymer mortars from construction and demolition wastes (CDW) blended with steel slag. Previous related studies on geopolymer production from CDW utilized conventional two-part geopolymers comprised of highly alkaline activator solutions and CDW materials. Thus, the study's significance consists in producing high-strength (≥35 MPa) ambient-cured mortars from CDW with predominantly concrete waste by replacing conventional highly alkaline activator solutions with an environmentally-friendly alkaline activator, Ca(OH)2 powder. Four mortar mixtures were produced with CDW contents ranging from 50 to 65 % dry weight, varying the brick waste content from 3 to 18 %. The effect of elevated temperature (40 °C) curing was also considered. The results showed that 55 % CDW content had optimum performance across all parameters studied such as compressive and flexural strengths, setting time, as well as changes in nuclear magnetic resonance (NMR)-determined pore structure (porosity and mean pore size) and x-ray diffraction (XRD)-determined degree of crystallinity over time. It had 28-day compressive and flexural strengths of 42 and 5.8 MPa, respectively, and initial and final setting times of 25 and 50 min. The importance of sufficient brick waste content in the geopolymer mixtures for effective mechanical performance is highlighted. The inclusion of concrete waste in powder form reduced compressive strength under ambient curing but improved performance at 40 °C curing. It is concluded that sustainable structural mortars can be produced by ‘just adding water’ to an optimized CDW mixture with predominantly concrete waste blended with brick waste and slag and activated by powdered Ca(OH)2.

Single-sided time-domain proton magnetic resonance (MR) surface scanners are useful for non-destructive measurements of moisture. A mobile single-sided MR sensor unit employing two concentric ring magnets was constructed for the in situ quantification of moisture in slaked lime plaster used in the outer walls and roofs of heritage architecture. This sensor unit allows for non-destructive measurements of water proton relaxation 1.5 to 13.5 mm beneath the surfaces of walls and roofs. The following laboratory experiments on water-saturated porous slaked lime plaster samples were performed. (i) The porosity (water volume fraction) was measured in approximately eight minutes with a root mean square error of 1.9 vol%. (ii) The fundamental MR-related property (i.e. proton surface relaxivity) needed for the estimation of the pore size distribution was also measured successfully. (iii) The pore volume expansion due to frost damage was successfully detected as a significant change in the transverse relaxation time distribution. These results demonstrate that the portable MR surface scanner is a promising non-destructive testing tool for the maintenance and remediation of heritage architecture made of plaster. [ABSTRACT FROM AUTHOR]

AIM: To observe the differences in the regulatory effects of acupuncture and moxibustion on colonic metabolites and gut microbiota in healthy SD rats. METHODS: A total of 33 healthy SD rats were randomly divided into 3 groups: blank group, acupuncture group, and moxibustion group, with 11 rats in each group. The rats in blank group was placed in a supine position on the treatment table without interventions for 7 consecutive days. In acupuncture group, stainless steel acupuncture needles were used to puncture bilateral Shangjuxu and Tianshu points, which was retained for 15 min, and the intervention was performed for 7 consecutive days. In moxibustion group, mild moxibustion was applied by placing moxa sticks on both sides of Shangjuxu and Tianshu points, approximately 3~5 cm above the skin. The skin temperature was maintained at(45±5)°C for 15 min during each session, and the intervention continued for 7 days. After collecting colon tissues and fecal samples from the rats in each group, proton nuclear magnetic resonance ('H-NMR)technology was utilized to detect the metabolites in colon tissues, and the differential metabolites were screened and identified. Additionally, the abundance and diversity characteristics of intestinal flora, including differential flora, were examined by 16S ribosomal DNA (rDNA) sequencing. RESULTS: The results of metabolomics detection revealed that the levels of histidine, valine and butyric acid in the colons of rats in acupuncture group were significantly higher than those in blank group (P<0. 05). Additionally, the levels of choline and inositol in the colons of rats in moxibustion group showed significant increases 01 or PVO. 05). Furthermore, there was a significant increase in the levels of formic acid and acetic acid in the colons of rats in moxibustion group compared with acupuncture group (P<0. 05). The analysis of the diversity of intestinal flora showed that the Chaol index and abundance-based coverage estimator(ACE)of the intestinal flora in acupuncture group and moxibustion group were significantly increased compared with blank group (PV0. 05). At the phylum and genus levels, the abundance levels of some beneficial bacteria increased, while the abundance levels of some conditional pathogenic bacteria decreased. CONCLUSION: Acupuncture and moxibustion have different effects on the regulation of colonic metabolites and gut microbiota in healthy SD rats. Acupuncture is better at regulating gastrointestinal diseases caused by an imbalance of acid metabolism, while moxibustion is more suitable for metabolic diseases caused by abnormal lipid metabolism. Acupuncture and moxibustion have a beneficial regulatory effect on the intestinal microenvironment. Specifically, acupuncture has the potential to improve gastrointestinal diseases by influencing the structure and abundance of gut microbiota. [ABSTRACT FROM AUTHOR]

Presymptomatic detection of citrus trees infected with Candidatus Liberibacter asiaticus (CLas), the bacterial pathogen associated with Huanglongbing (HLB; citrus greening disease), is critical to controlling the spread of the disease. To test whether infected citrus trees produce systemic signals that may be used for indirect disease detection, lemon (Citrus limon) plants were graft-inoculated with either CLas-infected or control (CLas-) budwood, and leaf samples were longitudinally collected over 46 weeks and analyzed for plant changes associated with CLas infection. RNA, protein, and metabolite samples extracted from leaves were analyzed using RNA-Seq, mass spectrometry, and 1H NMR spectroscopy, respectively. Significant differences in specific transcripts, proteins, and metabolites were observed between CLas-infected and control plants as early as 2 weeks post graft (wpg). The most dramatic differences between the transcriptome and proteome of CLas-infected and control plants were observed at 10 wpg, including coordinated increases in transcripts and proteins of citrus orthologs of known plant defense genes. This integrated approach to quantifying plant molecular changes in leaves of CLas-infected plants supports the development of diagnostic technology for presymptomatic or early disease detection as part of efforts to control the spread of HLB into uninfected citrus groves.

Background: We aimed to evaluate the accuracy of genotyping of Leishmania species by the spliced leader mini-exon gene. Methods: Suspected leishmaniasis patients, referred to Masieh Daneshvary Hospital, Tehran, Iran were included from May 2017 to September 2021. The Leishmania species were genotyped by PCRRFLP based on the SL mini-exon gene and the ITS1 region of SSU-rRNA gene and compared with the sequencing results. The expressed metabolites of metacyclic promastigotes were evaluated by Proton nuclear magnetic resonance (1H-NMR). Results: Out of 66 suspected cases, 36 (54.4%) were positive for Leishmania species based on the PCR assays. In 21 (31.8%) cases, promastigotes grew on culture tubes. Based on the RFLP of SL RNA profile, 13 (19.7%) L. tropica, 9 (13.6%) L. major, 3 (4.5%) L. infantum, and 8 (12.1%) C. fasciculata isolates, isolated from culture media, were identified; however, 3 (4.5%) cases were unidentifiable due to the low number of parasites. Seventeen metabolites were expressed by the metacyclic forms of L. major, L. tropica and C. fasciculata isolates. The top differential metabolites expressed more in C. fasciculata were FAD, p-Methoxybenzyl alcohol and S-b-G-5, 5-G-b-S (A = CH2) (P<0.005) whereas Veratryl glycerols and D-(+)-Mannose were significantly increased in L. major and Betulin, LTyrosine in L. tropica (P<0.01). Conclusion: The invaluable techniques such as sequencing and 1H-NMR confirmed the results of genotyping of Leishmania species based on the SL mini-exon gene. SL mini exon gene can be used as a diagnostic tool to differentiate various Leishmania genotypes and detect contamination of culture media with C. fasciculata. [ABSTRACT FROM AUTHOR]

Endophytic Diaporthe is a fungal genus having an extensive distribution in plant hosts. It is known as a valuable source of bioactive metabolites with potent biological properties. In the present study, proton nuclear magnetic resonance (1H-NMR) coupled with multivariate analysis (MVA) was employed to discriminate the chemical profile of Diaporthe fraxini cultured under different growth conditions. Cholinesterase inhibitory assay was performed to assess the activity of the fungal extracts against acetylcholinesterase and butyrylcholinesterase. Discriminant metabolites responsible for the chemical variations were successfully obtained using 1H-NMR-based metabolomics approach. Principal component analysis showed a clear discrimination of the fungal extracts of D. fraxini grown under different conditions. Cholinesterase inhibitory activity studies revealed the potential of supplemented cultured fungal extract of D. fraxini as a source of cholinesterase inhibitor. [ABSTRACT FROM AUTHOR]

Background: We aimed to evaluate the accuracy of genotyping of Leishmania species by the spliced leader mini-exon gene. Methods: Suspected leishmaniasis patients, referred to Masieh Daneshvary Hospital, Tehran, Iran were included from May 2017 to September 2021. The Leishmania species were genotyped by PCR-RFLP based on the SL mini-exon gene and the ITS1 region of SSU-rRNA gene and compared with the sequencing results. The expressed metabolites of metacyclic promastigotes were evaluated by Proton nuclear magnetic resonance (1H-NMR). Results: Out of 66 suspected cases, 36 (54.4%) were positive for Leishmania species based on the PCR assays. In 21 (31.8%) cases, promastigotes grew on culture tubes. Based on the RFLP of SL RNA profile, 13 (19.7%) L. tropica, 9 (13.6%) L. major, 3 (4.5%) L. infantum, and 8 (12.1%) C. fasciculata isolates, isolated from culture media, were identified; however, 3 (4.5%) cases were unidentifiable due to the low number of parasites. Seventeen metabolites were expressed by the metacyclic forms of L. major, L. tropica and C. fasciculata isolates. The top differential metabolites expressed more in C. fasciculata were FAD, p-Methoxybenzyl alcohol and S-b-G-5, 5-G-b-S (A = CH2) (P

Honey is a nourishing and natural food product that is widely favored by a diverse group of consumers. Proton Nuclear Magnetic Resonance (1H NMR) is a powerful tool for quantitative analysis of honey and plays a crucial role in ensuring its quality. The 1H NMR technique necessitates the utilization of multivariate calibration models to facilitate the quantitative analysis of key compounds present in honey. However, maintaining consistent measurement conditions across different years is scarcely possible, which can significantly impact the distribution of training and test spectra, ultimately leading to reduced performance of predictive models. Unsupervised domain adaptation (UDA) methods have gained considerable attention for their ability to match distribution differences between the labeled source spectra and the unlabeled target spectra without costly annotation. To enhance the quantitative model generalizability on honey from different years, we propose a UDA method known as partial least squares subspace and optimal transport-based UDA (PLSS-OT-UDA). This approach eliminates distribution differences between the source subspace and target subspace via partial least squares (PLS) dimensionality reduction and OT. Firstly, the optimal latent variable weight matrix from the source domain (i.e., labeled 1H NMR data in 2017) is extracted with PLS. Next, the dimension of both source and target domains (i.e., unlabeled 1H NMR data in 2018) is reduced and their corresponding subspaces are obtained with weight matrix of the source domain. Finally, OT is then employed to align the distribution of the source and target domains within the subspace. Experimental results on the honey dataset demonstrate that the PLSS-OT-UDA outperforms traditional methods, including transfer component analysis (TCA), optimal transport for domain adaptation (OTDA), domain adaptation based on principal component analysis and optimal transport (PCA-OTDA), and subspace alignment (SA), with respect to generalization performance on three components: baume degree, sugar content, and water content. • Utilizing 1H NMR and PLSS-OT-UDA for robust quantitative assessment of honey. • PLSS-OT-UDA aligns source and target subspaces through PLS and OT. • Minimizing Yearly Data Discrepancies to Improve Model Generalization Reliability. • Exhibited superior generalization in relation to baume degree, sugar content, and water content. [ABSTRACT FROM AUTHOR]

In preparation for implementing the Nitric-Glycolic (NG) acid flowsheet for the Savannah River Site (SRS) Liquid Waste System (LWS), analytical methods for determining glycolate at low concentration, below 20 mg/L in radioactive samples, were developed to support system management and safety. To accommodate the wide range of LWS matrix conditions, two alternative methods were developed, refined, and demonstrated for glycolate analysis in radioactive waste samples: ion chromatography (IC) and a proton nuclear magnetic resonance (H NMR). Investigators validated IC and H NMR methods for glycolate analysis, defined the range of applicability, and demonstrated key supporting analytical protocols. The deployed IC method is applicable in low to moderate ionic strength samples and requires sample pretreatment using a Dionex OnGuard II H+ cartridge. The deployed H NMR method is more labor intensive but provides options for a broader range of matrices. Based on the results, high quality glycolate analysis of the Defense Waste Processing Facility (DWPF) condensate in Tank 22 is feasible by IC down to approximately 12 mg/L. Using H NMR, glycolate may be determined to 8 mg/L or lower depending on the run time with the potential for broader applicability of the method to higher ionic strength conditions in other tanks of the SRS LWS. [ABSTRACT FROM AUTHOR]

The growing consensus links exposure to fine particulate matter (PM 2.5) with an increased risk of respiratory diseases. However, little is known about the additional effects of particulate matter on brainstem function in allergic rhinitis (AR). Furthermore, it is unknown to what extent the PM 2.5 -induced effects in the brainstem affect the inflammatory response in AR. This study aimed to determine the effects, mechanisms and consequences of brainstem neural activity altered by allergenic stimulation and PM 2.5 exposure. Using an AR model of ovalbumin (OVA) elicitation and whole-body PM 2.5 exposure, the metabolic profile of the brainstem post-allergen stimulation was characterized through in vivo proton magnetic resonance imaging (1H-MRS). Then, the transient receptor potential vanilloid-1 (TRPV1) neuronal expression and sensitivity in the trigeminal nerve in AR were investigated. The link between TRPV1 expression and brainstem differential metabolites was also determined. Finally, we evaluated the mediating effects of brainstem metabolites and the consequences in the brain-spleen axis in the inflammatory response of AR. Exposure to allergens and PM 2.5 led to changes in the metabolic profiles of the brainstem, particularly affecting levels of glutamine (Gln) and glutamate (Glu). This exposure also increased the expression and sensitivity of TRPV1+ neurons in the trigeminal nerve, with the levels of TRPV1 expression closely linked to the brainstem metabolism of Glu and Gln. Moreover, allergens increased the activity of p38, while PM 2.5 led to the phosphorylation of p38 and ERK, resulting in the upregulation of TRPV1 expression. The brainstem metabolites Glu and Gln were found to partially mediate the impact of TRPV1 on AR inflammation, which was supported by the presence of pro-inflammatory changes in the brain-spleen axis. Brainstem metabolites are altered under allergen stimulation and additional PM 2.5 exposure in AR via sensitization of the trigeminal nerve, which exacerbates the inflammatory response via the brain-splenic axis. [ABSTRACT FROM AUTHOR]

Accurate chemical shift and coupling constant for 1- and 2-naphthyl derivatives were decipher by iterative full spin analysis. Each of the seven magnetically nonequivalent H2–H8 atoms in 1-naphthyl derivatives, or of the H1, H3–H8 atoms in 2-naphthyl derivatives were unambiguously identified by analyzing their intra- and inter-ring coupling constants at 300 MHz and by two-dimensional homo- and heteronuclear experiments at 750 MHz. 13C chemical shifts were also determined during this study, from where some literature ambiguities were resolved using long-range C–H correlations at 750 MHz. The complete proton nuclear magnetic resonance parameters are herein ascribed for the first time. [ABSTRACT FROM AUTHOR]

The brain-gut axis is increasingly recognized as an important contributing factor in the onset and progression of severe mental illnesses such as schizophrenia spectrum disorders and bipolar disorder. This study investigates associations between levels of faecal metabolites identified using 1H-NMR, clinical parameters, and dietary components of forty-two individuals diagnosed in a transdiagnostic approach to have severe mental illness. Faecal levels of the amino acids; alanine, leucine, and valine showed a significant positive correlation with psychiatric symptom severity as well as with dairy intake. Overall, this study proposes a diet-induced link between the brain-gut axis and the severity of psychiatric symptoms, which could be valuable in the design of novel dietary or therapeutic interventions to improve psychiatric symptoms. [ABSTRACT FROM AUTHOR]

This study tackles the individual and joint effect of alpha-tocopherol and hydroxytyrosol acetate on the oxidation of sunflower oil submitted to accelerated storage conditions at intermediate temperature, in order to deepen the understanding of antioxidant–prooxidant behaviour. This was accomplished by 1H Nuclear Magnetic Resonance. For this purpose, the evolution of the degradation of both the main components of the oil and the aforementioned added compounds was monitored by this technique throughout the storage time. Furthermore, the formation of a very large number of oxylipins and the evolution of their concentration up to a very advanced stage of oil oxidation, as well as the occurrence of lipolysis, were also simultaneously studied. The results obtained show very clearly and thoroughly that in the oxidation process of the oil enriched in binary mixtures, interactions occur between alpha-tocopherol and hydroxytyrosol acetate that notably reduce the antioxidant effect of the latter compound with the corresponding negative consequences that this entails. The methodology used here has proved to be very efficient to evaluate the antioxidant power of mixtures of compounds. [ABSTRACT FROM AUTHOR]

Moisture content in coal powder is a critical index because it controls the difficulty of coal handling and ultimately its combustion efficiency in coal-fired power plants. A unilateral proton nuclear magnetic resonance (NMR) scanner was applied in a laboratory to nondestructively quantify moisture content in powdered samples of brown and subbituminous coals. Due to the open geometry of the sensor unit, the scanner allows the nondestructive moisture quantification of a portion several millimeters below the surface of a large sample. Proton transverse relaxation was measured by the unilateral NMR scanner, and obtained moisture content values were compared with those by a conventional bilateral NMR apparatus. The comparison showed reasonable agreement with a root mean square residual of 4.1 wt.%H2O for a moisture content range of > 12 wt.%H2O (wet basis). This moisture-quantification performance by unilateral NMR is sufficient for the quality control of wet coal having a critical value of approximately 30 wt.%H2O in terms of the handling property (flow-ability). Because unilateral NMR requires no specific sample preparation, such as sample insertion into tubes, the system is potentially applicable to in-situ nondestructive monitoring of the coal moisture in power plants to contribute to improved efficiency of handling and combustion. [ABSTRACT FROM AUTHOR]

This study characterized the lipopeptide biosurfactants produced by lactic acid bacteria isolated from milk and milk products, in addition to their effect on maize plant growth. The oil displacement test was performed as a primary screening method to select the BS producing bacteria. The strain LM5.2 had the maximum emulsification index of 45.1 ± 3, reduced the surface tension to 32.98 ± 0.23% among all the isolates, and efficiently produced 945.26 ± 4.62 mg/l of biosurfactants within 48 h in MRS broth under the optimum conditions. The isolate LM5.2 was identified using physiochemical tests and 16S rRNA gene sequencing as E. faecium. The biosurfactant was purified by TLC and identified as lipopeptide-like iturins and surfactins based on Rf values. Mass spectroscopy, NMR, and FTIR analysis also confirmed the biosurfactant’s identity as the derivatives of iturin and surfactin. In vitro biosurfactant application significantly enhanced seedling growth at an optimal concentration of 450 µg/ml. Plant treatment (pot experiment) with E. faecium LM5.2 significantly promoted Zea mays growth compared to the control. To the best of our knowledge, this is the first report of lipopeptide biosurfactant production by E. faecium. Moreover, the study also showed that the biosurfactant and biosurfactant-producing E. faecium LM5.2 could be an eco-friendly plant growth-promoting agent. [ABSTRACT FROM AUTHOR]

While psychedelics may have therapeutic potential for treating mental health disorders such as depression, further research is needed to better understand their biological effects and mechanisms of action when considering the development of future novel therapy approaches. Psychedelic research could potentially benefit from the integration of metabonomics by proton nuclear magnetic resonance (1H NMR) spectroscopy which is an analytical chemistry-based approach that can measure the breakdown of drugs into their metabolites and their metabolic consequences from various biofluids. We have performed a systematic review with the primary aim of exploring published literature where 1H NMR analysed psychedelic substances including psilocin, lysergic acid diethylamide (LSD), LSD derivatives, N,N-dimethyltryptamine (DMT), 5-methoxy-N,N-dimethyltryptamine (5-MeO-DMT) and bufotenin. The second aim was to assess the benefits and limitations of 1H NMR spectroscopy-based metabolomics as a tool in psychedelic research and the final aim was to explore potential future directions. We found that the most current use of 1H NMR in psychedelic research has been for the structural elucidation and analytical characterisation of psychedelic molecules and that no papers used 1H NMR in the metabolic profiling of biofluids, thus exposing a current research gap and the underuse of 1H NMR. The efficacy of 1H NMR spectroscopy was also compared to mass spectrometry, where both metabonomics techniques have previously shown to be appropriate for biofluid analysis in other applications. Additionally, potential future directions for psychedelic research were identified as real-time NMR, in vivo1H nuclear magnetic resonance spectroscopy (MRS) and 1H NMR studies of the gut microbiome. Further psychedelic studies need to be conducted that incorporate the use of 1H NMR spectroscopy in the analysis of metabolites both in the peripheral biofluids and in vivo to determine whether it will be an effective future approach for clinical and naturalistic research.

Elite controllers (ECs) are an exceptional group of people living with HIV (PLWH) who maintain undetectable viral loads (VLs) despite not being on antiretroviral therapy (ART). However, this phenotype is heterogeneous, with some of these subjects losing virological control over time. In this longitudinal retrospective study, serum acute-phase glycoprotein profile assessed by proton nuclear magnetic resonance (1H-NMR) was determined in 11 transient controllers (TCs) who spontaneously lost virological control and 11 persistent controllers (PCs) who persistently maintained virological control over time. Both PCs and TCs showed similar acute-phase glycoprotein profiles, even when TCs lost the virological control (GlycB, p = 0.824 and GlycA, p = 0.710), and the serum acute-phase glycoprotein signature in PCs did not differ from that in HIV-negative subjects (GlycB, p = 0.151 and GlycA, p = 0.243). Differences in serum glycoproteins A and B were significant only in ECs compared to HIV-typical progressors (TPs) with < 100 CD4+ T-cells (p < 0.001). 1H-NMR acute-phase glycoprotein profile does not distinguish TCs form PCs before the loss of viral control. ECs maintain a low-grade inflammatory state compared to TPs. PCs revealed a closer serum signature to HIV-negative subjects, reaffirming this phenotype as a closer model of functional control of HIV.

Elite controllers (ECs) are an exceptional group of people living with HIV (PLWH) who maintain undetectable viral loads (VLs) despite not being on antiretroviral therapy (ART). However, this phenotype is heterogeneous, with some of these subjects losing virological control over time. In this longitudinal retrospective study, serum acute-phase glycoprotein profile assessed by proton nuclear magnetic resonance (1H-NMR) was determined in 11 transient controllers (TCs) who spontaneously lost virological control and 11 persistent controllers (PCs) who persistently maintained virological control over time. Both PCs and TCs showed similar acute-phase glycoprotein profiles, even when TCs lost the virological control (GlycB, p = 0.824 and GlycA, p = 0.710), and the serum acute-phase glycoprotein signature in PCs did not differ from that in HIV-negative subjects (GlycB, p = 0.151 and GlycA, p = 0.243). Differences in serum glycoproteins A and B were significant only in ECs compared to HIV-typical progressors (TPs) with < 100 CD4+ T-cells (p < 0.001). 1H-NMR acute-phase glycoprotein profile does not distinguish TCs form PCs before the loss of viral control. ECs maintain a low-grade inflammatory state compared to TPs. PCs revealed a closer serum signature to HIV-negative subjects, reaffirming this phenotype as a closer model of functional control of HIV. [ABSTRACT FROM AUTHOR]

Tumor is a metabolic disease. The effect of oncogene expression on the metabolism of cancer cells is one of the hotspots in cancer research. In this study, 1H NMR-based metabonomics analysis was used to explore the metabolic characteristics of glioma cell lines with low expression of SIRT7, and to identify the characteristic metabolites and metabolic pathways related to the expression of SIRT7. The results showed that there were significant differences in metabolic profiles between the SIRT7 low expression group and the control group, and 22 aqueous metabolites were found to vary significantly. Compared with the control group, the concentration of 12 metabolites including lactate, glycine, and glutamate, and so on, increased in SIRT7 low expression glioma cell lines, while the concentration of 10 metabolites such as valine, leucine, lysine, et al. decreased. Pathway enrichment analysis indicated that the metabolic pathways of aminoacyl-tRNA biosynthesis, tyrosine metabolism, and so on, were closely related to the low expression of SIRT7. The results provide a theoretical basis for further mechanism elucidation of SIRT7 regulating glioma cell metabolism.

Differences in lipid oxidation products (LOPs) and trace metal concentrations of French fry samples found between two global chain fast-food restaurants in the UK were investigated using high-resolution proton nuclear magnetic resonance (1H NMR) and inductively coupled plasma-optical emission spectrometry (ICP-OES) analyses, respectively, of extracts derived therefrom. Over the course of 3 days and 3 different diurnal time periods, samples of French fries (FFs) were analyzed, and comparisons of two different oil extraction methods were undertaken for the two restaurants involved. The magnitude of concentrations of LOPs extracted from FFs is discussed. Significant differences between 6/7 aldehyde classifications, and aluminum, manganese, vanadium, lead, iron, copper and nickel levels between samples from the two restaurants are also reported. Redox-active transition and further trace metal concentrations inversely correlated with FF oil sample LOP contents; this suggested an antioxidant rather than a pro-oxidant role for them.

This study tackles the individual and joint effect of alpha-tocopherol and hydroxytyrosol acetate on the oxidation of sunflower oil submitted to accelerated storage conditions at intermediate temperature, in order to deepen the understanding of antioxidant–prooxidant behaviour. This was accomplished by 1H Nuclear Magnetic Resonance. For this purpose, the evolution of the degradation of both the main components of the oil and the aforementioned added compounds was monitored by this technique throughout the storage time. Furthermore, the formation of a very large number of oxylipins and the evolution of their concentration up to a very advanced stage of oil oxidation, as well as the occurrence of lipolysis, were also simultaneously studied. The results obtained show very clearly and thoroughly that in the oxidation process of the oil enriched in binary mixtures, interactions occur between alpha-tocopherol and hydroxytyrosol acetate that notably reduce the antioxidant effect of the latter compound with the corresponding negative consequences that this entails. The methodology used here has proved to be very efficient to evaluate the antioxidant power of mixtures of compounds.

Purpose: Choline is an essential nutrient for fetal and infant growth and development. Parenteral nutrition used in neonatal care lack free choline but contain small amounts of lipid-bound choline in the form of phosphatidylcholine (PC). Here, we examined the longitudinal development of serum free choline and metabolically related compounds betaine and methionine in extremely preterm infants and how the concentrations were affected by the proportion of parenteral fluids the infants received during the first 28 postnatal days (PNDs). Methods: This prospective study included 87 infants born at gestational age (GA) < 28 weeks. Infant serum samples were collected PND 1, 7, 14, and 28, and at postmenstrual age (PMA) 32, 36, and 40 weeks. The serum concentrations of free choline, betaine, and methionine were determined by 1H NMR spectroscopy. Results: The median (25th–75th percentile) serum concentrations of free choline, betaine, and methionine were 33.7 (26.2–41.2), 71.2 (53.2–100.8), and 25.6 (16.4–35.3) µM, respectively, at PND 1. The choline concentration decreased rapidly between PND one and PND seven [18.4 (14.1–26.4) µM], and then increased over the next 90 days, though never reaching PND one levels. There was a negative correlation between a high intake of parenteral fluids and serum-free choline. Conclusion: Circulating free choline in extremely preterm infants is negatively affected by the proportion of parenteral fluids administered. Trial registration: ClinicalTrials.gov Identifier NCT02760472, April 29, 2016, retrospectively registered. [ABSTRACT FROM AUTHOR]

The aim of this study was to determine whether p-chloroaniline (PCA) is formed in the reactions of sodium hypochlorite (NaOCl) with final rinse chlorhexidine (CHX), QMix (combination of ethylenediaminetetraacetic acid (EDTA), CHX and detergent) and EDTA/CHX solutions by thin-layer chromatography (TLC), proton nuclear magnetic resonance (1H NMR) and infrared (IR) spectroscopy. Commercially available 5.25% NaOCl solution was mixed with 2% CHX and QMix in 1:1 (v/v) ratio at room temperature. Furthermore, 2% CHX was associated with 17% EDTA under the same experimental conditions. The obtained solutions were evaluated qualitatively for color changing, precipitate and/or bubble formation and analyzed by TLC chromatography. The association products were investigated by spectroscopic (1H NMR and IR) methods in order to determine whether they contain PCA. It was found that interactions between NaOCl/CHX and CHX/EDTA led to forming of brown and white precipitate. When NaOCl was mixed with QMix, an orange-brown precipitate was formed. PCA was not detected as a product of the reactions between NaOCl and final rinse solutions of CHX, QMix and EDTA/CHX association.

In this study, quantative nuclear magnetic resonance (qNMR) method was used to determine the content of rosuvastatin in tablet. Linearity, range, limit of detection (LOD), limit of quantification (LOQ), accuracy, and precision were determined in validation study of rosuvastatin. Furthermore, validation study of rosuvastatin was performed with high performance liquid chromatography (HPLC). Uncertainties of qNMR and HPLC methods were determined using per EURACHEM/CITAC Guide CG 4 (3th edition), quantifying uncertainty in analytical measurement. qNMR and HPLC methods were linear in the ranges of 0.10 - 5.00 mg/mL and 0.001 - 0.0995 mg/mL, respectively and these lineraties indicate very good linearity performance with regression coefficients (R2 value) above > 0.99. Moreover, LOD and LOQ values using qNMR method were observed as 0.25 mg/mL and 0.80 mg/mL, respectively. These values using HPLC method were found as 0.00051 µg/mL and 0.001695 µg/mL, respectively. The strengths and weaknesses of qNMR method and HPLC method were determined with spectral emphasis on the role of identical reference standards in qualitive and quantitative analyses. It was found that qNMR method is simple, efficient, reliable, and accurate method. Moreover, qNMR method is an easy, practical, and useful method for the validation and optimization of rosuvastatin in the tablet. [ABSTRACT FROM AUTHOR]

For the in-situ nondestructive fat quantification of fresh tuna meat, an original lightweight (5.7 kg) hand-held sensor that consists of a planar radio-frequency coil and a single-sided magnetic circuit was developed as a subunit of a time-domain proton magnetic resonance (MR) scanner system. The investigation depth of the sensor unit is 12 mm, which is sufficient to probe the meat section beneath thick skin with scales and the underlying subcutaneous fat layer of large fish such as tuna. The scanner was successfully applied in a laboratory to a fillet of a bluefin tuna (Thunnus thynnus) to measure meat sections 12 mm beneath the skin. The required measurement time was 100 s for each section. The results of MR scan at 11 locations on the fillet were compared with those of conventional destructive food analysis. Reasonable agreement with an error (root-mean-square residual) of as small as 1.8 wt% was obtained for fat quantification. The time-domain MR relaxometry for the same tuna fillet also allowed lean meat quantification with a small root-mean-square residual of 6.7 wt%. [ABSTRACT FROM AUTHOR]

Since Ba-Ti systems are often used as precursors for ceramics and superconducting systems, it was thought that study of the methanolysis and hydrolysis reactions of such systems would be beneficial. This paper includes the study of hydrolysis and methanolysis of a bimetallic system having an alkaline earth metal (barium) and a transition metal (titanium), Ba{Ti (OPri)6, and Ba{Ti2(OPri)9}2. [ABSTRACT FROM AUTHOR]

Since Ba-Ti systems are often used as precursors for ceramics and superconducting systems, it was thought that study of the methanolysis and hydrolysis reactions of such systems would be beneficial. This paper includes the study of hydrolysis and methanolysis of a bimetallic system having an alkaline earth metal (barium) and a transition metal (titanium), Ba{Ti (OPri)6, and Ba{Ti2(OPri)9}2. [ABSTRACT FROM AUTHOR]

Kidney cancer is one of the most frequently diagnosed and the most lethal urinary cancer. Despite all the efforts made, no serum-specific biomarker is currently used in the clinical management of patients with this tumor. In this study, comprehensive high-resolution proton nuclear magnetic resonance spectroscopy (1H NMR) and silver-109 nanoparticle-enhanced steel target laser desorption/ionization mass spectrometry (109AgNPET LDI MS) approaches were conducted, in conjunction with multivariate data analysis, to discriminate the global serum metabolic profiles of kidney cancer (n = 50) and healthy volunteers (n = 49). Eight potential biomarkers have been identified using 1H NMR metabolomics and nine mass spectral features which differed significantly (p < 0.05) between kidney cancer patients and healthy volunteers, as observed by LDI MS. A partial least squares discriminant analysis (OPLS-DA) model generated from metabolic profiles obtained by both analytical approaches could robustly discriminate normal from cancerous samples (Q2 > 0.7), area under the receiver operative characteristic curve (ROC) AUC > 0.96. Compared with healthy human serum, kidney cancer serum had higher levels of glucose and lower levels of choline, glycerol, glycine, lactate, leucine, myo-inositol, and 1-methylhistidine. Analysis of differences between these metabolite levels in patients with different types and grades of kidney cancer was undertaken. Our results, derived from the combination of LDI MS and 1H NMR methods, suggest that serum biomarkers identified herein appeared to have great potential for use in clinical prognosis and/or diagnosis of kidney cancer. [ABSTRACT FROM AUTHOR]

Hence, in this study, the authors aimed to develop a dendrimer‐based imaging agent comprised of poly(ethylene glycol) (PEG)‐citrate, technetium‐99 m (99m Tc), and folic acid. The dendrimer‐G3 was synthesised and conjugated with folic acid, which confirmed by Fourier transform infrared, proton nuclear magnetic resonance, dynamic light scattering, and transition electron microscopy. 2,3‐bis‐(2‐methoxy‐4‐nitro‐5‐sulfophenyl)‐2H‐Tetrazolium‐5‐Carboxanilide cytotoxicity assay kit was used to measure the cellular toxicity of dendrimer. Imaging and biodistribution studies were conducted on the mice bearing tumour. The results showed that the fabricated dendrimer‐G3 has a size of 90 ± 3 nm, which was increased to 100 ± 4 nm following the conjugation with folic acid. The radiostablity investigation showed that the fabricated dendrimers were stable in the human serum at various times. Toxicity assessment confirmed no cellular toxicity against HEK‐293 cells at 0.25, 0.5, 1, 2, 4, and 8 mg/μl concentrations. The in vivo studies demonstrated that the synthesised dendrimers were able to provide a bright SPECT image applicable for tumour detection. In conclusion, the authors' study documented the positive aspects of PEG‐citrate dendrimer conjugated with folic acid as the SPECT contrast agent for breast cancer detection. [ABSTRACT FROM AUTHOR]

The aim of the present study was to synthesize a novel biopolymeric micelle based on punicic acid (PA) and polyacrylamide (PAM) for carrying chemotherapeutic drugs used in prostate cancer treatment. A polymer composite micelle was prepared by chemical conjugation between PAM and PA. The micelles were prepared by self‐assembly via film casting followed by ultrasonication method. The successful production of PAMPA copolymeric micelles was confirmed using FTIR, 1H‐NMR, and TEM. Then, flutamide was loaded in the designed nanomicelles and they were characterized. The cell cytotoxicity of the micelles was studied on PC3 cells of prostate cancer. The prepared nanomicelles showed the particle size of 88 nm, PDI of 0.246, zeta potential of −9 mV, drug loading efficiency of 94.5%, drug release of 85.6% until 10 hours in pH 7.4 and CMC of 74.13 μg/ml. The cell viability in blank nanocarriers was about 70% in PC3 cells at concentration of 25 μM. More significant cytotoxic effects were seen for flutamide loaded micelles at this concentration compared to the free drug. The results suggest that the PAMPA co‐polymeric nanomicelles can be utilized as an effective carrier to enhance the cytotoxic effects of flutamide in prostate cancer. [ABSTRACT FROM AUTHOR]

Low‐density lipoprotein (LDL) apheresis (LA) selectively eliminates lipoproteins containing apolipoprotein B 100 (ApoB100) on patients affected by severe dyslipidemia. In addition to lowering lipids, LA is thought to exert pleiotropic effects altering a number of other compounds associated with atherosclerosis, such as pro‐ and anti‐inflammatory cytokines or pro‐thrombotic factors. More knowledge needs to be gathered on the effects of LA, and particularly on its ability to modify blood components other than lipids. We performed a multiparametric assessment of the inflammatory, metabolic and proteomic profile changes after Heparin‐induced lipoprotein precipitation (H.E.L.P.) apheresis on serum samples from nine dyslipidemic patients evaluating cholesterol and lipoproteins, plasma viscosity and density, metabolites, cytokines, PCSK9 levels and other proteins selectively removed after the treatment. Our results show that H.E.L.P. apheresis is effective in lowering lipoprotein and PCSK9 levels. Although not significantly, complement and inflammation‐related proteins are also affected, indicating a possible transient epiphenomenon induced by the extracorporeal procedure. [ABSTRACT FROM AUTHOR]

Aim: This study includes the synthesis and diagnosis of the 3,3’-(disulfanediylbis (methylene))bis(1-(4-bromophenyl)-4-(4-chlorophenyl)azetidin-2-one)2d. Methods: This compound was ready through the reaction of the 3,3’-disulfanediyldipropionic acid with the appropriate 4-bromo-N-(4-chlorobenzylidene) aniline 1d. Results: The structure of those azetidin-2-one was diagnosed on the premise of the spectral data: Infrared (IR); proton nuclear magnetic resonance (¹H-NMR); carbon-13 NMR (13C-NMR); and mass. Conclusion: This work approved the synthesis of 3,3’-(disulfanediylbis(methylene))bis(1-(4-bromophenyl)-4-(4-chlorophenyl)azetidin-2-one) compound from 3,3’-disulfanediyldipropionic acid and appropriate Schiff’s bases using POCl3 and Et3N in CH2Cl2 under N2 atmosphere and characterization of these compound by IR, mass, (2D-NMR experiments) ¹H-NMR, and 13C-NMR spectra. [ABSTRACT FROM AUTHOR]

A sample preparation protocol was developed for honey profiling by proton nuclear magnetic resonance (1H NMR). The honey samples (0.5 g each) were solubilized in 5 ml of oxalate buffer (0.25 mol·l-1, pH 4.3). This solution (1 ml) supplemented with a lock solution (D2O, 0.1 ml) containing 3-(trimethylsilyl) propionic acid D4 sodium salt was used for analysis. The novelty of the proposed method consists in no need for subsequent pH adjustment. The developed method was used for the analysis of 212 French honeys split in seven floral origins (acacia, chestnut tree, scrub, colza, lavender, sunflower and honeydew). A soft independent modelling of class analogy (SIMCA) data treatment was applied to the 1H NMR spectra after a range scale pre-processing. The obtained class distance indicated successful discrimination between the seven floral origins, confirmed by a 100% correct classification when a honey test set was used. The model was applied to commercial mono-floral honeys and the results were fully corroborated by sensory and pollen analyses. [ABSTRACT FROM AUTHOR]

Most recently in 2018 and 2019, large parts of Europe were affected by periods of massive drought. Resulting losses in cereal yield pose a major risk to the global supply of barley, as more than 60% of global production is based in Europe. Despite the arising price fluctuations on the cereal market, authenticity of the crop must be ensured, which includes correct declaration of harvest years. Here, we show a novel approach that allows such differentiation for spring barley samples, which takes advantage of the chemical changes caused by the extreme drought. Samples from 2018 were successfully differentiated from those of 2017 by analysis of changes in near-infrared spectra, enrichment in the isotope 13C, and strong accumulation of the plant-physiological marker betaine. We demonstrate that through consideration of multiple modern analysis techniques, not only can fraudulent labelling be prevented, but indispensable knowledge on the drought tolerance of crops can be obtained.

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