7,586 results match your criteria spectrometric data


Mass spectrometric analysis of digesta does not improve the allergenicity assessment of GM crops.

Transgenic Res 2021 Apr 16. Epub 2021 Apr 16.

Bayer, Crop Science Division, Chesterfield, MO, USA.

An investigation of the potential allergenicity of newly expressed proteins in genetically modified (GM) crops comprises part of the assessment of GM crop safety. However, allergenicity is not completely predictable from a definitive assay result or set of protein characteristics, and scientific opinions regarding the data that should be used to assess allergenicity are continuously evolving. Early studies supported a correlation between the stability of a protein exposed to digestive enzymes such as pepsin and the protein's status as a potential allergen, but over time the conclusions of these earlier studies were not confirmed. Read More

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Discrepancies between High-Resolution Native and Glycopeptide-Centric Mass Spectrometric Approaches: A Case Study into the Glycosylation of Erythropoietin Variants.

J Am Soc Mass Spectrom 2021 Apr 15. Epub 2021 Apr 15.

Biomolecular Mass Spectrometry and Proteomics, Bijvoet Center for Biomolecular Research and Utrecht Institute for Pharmaceutical Sciences, University of Utrecht, Padualaan 8, Utrecht 3584 CH, The Netherlands.

Glycosylation represents a critical quality attribute modulating a myriad of physiochemical properties and effector functions of biotherapeutics. Furthermore, a rising landscape of glycosylated biotherapeutics including biosimilars, biobetters, and fusion proteins harboring complicated and dynamic glycosylation profiles requires tailored analytical approaches capable of characterizing their heterogeneous nature. In this work, we perform in-depth evaluation of the glycosylation profiles of three glycoengineered variants of the widely used biotherapeutic erythropoietin. Read More

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Bioactive Dimeric Tetrahydroxanthones with 2,2'- and 4,4'-Axial Linkages from the Entomopathogenic Fungus .

J Nat Prod 2021 Apr 14. Epub 2021 Apr 14.

National Center for Genetic Engineering and Biotechnology (BIOTEC), National Science and Technology Development Agency (NSTDA), Thailand Science Park, Phaholyothin Road, Khlong Luang, Pathum Thani 12120, Thailand.

Thirteen tetrahydroxanthone dimers, -ascherxanthone A (), ascherxanthones C-G (-), and confluxanthones A-G (-), were isolated from the entomopathogenic fungus BCC53152. The chemical structures were determined based on analysis of NMR spectroscopic and mass spectrometric data. The absolute configurations of compounds and were confirmed by single-crystal X-ray diffraction experiments, while the configurations of other compounds were assigned based upon evidence from NOESY and NOEDIFF experiments, modified Mosher's method, and ECD spectroscopic data together with biogenetic considerations. Read More

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Molecular content of nascent soot: Family characterization using two-step laser desorption laser ionization mass spectrometry.

Proc Combust Inst 2021 14;38(1):1241-1248. Epub 2020 Oct 14.

Institut de Recherche en Astrophysique et Planétologie (IRAP), Université de Toulouse (UPS), CNRS, CNES, 9 Av. du Colonel Roche, 31028 Toulouse Cedex 4, France.

Molecules constituting nascent soot particles have been analyzed by two-step laser desorption laser ionization mass spectrometry. Three samples have been collected from a slightly sooting ethylene/air premixed flame with the aim to investigate soot composition in the transition from nucleated to just-grown soot particles. Sampling locations have been selected based on the evolution of the particle size distribution along the flame axis. Read More

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October 2020

Supercritical fluid chromatography-mass spectrometric determination of chiral fungicides in viticulture-related samples.

J Chromatogr A 2021 Mar 30;1644:462124. Epub 2021 Mar 30.

Department of Analytical Chemistry, Nutrition and Food Sciences. Research Institute on Chemical and Biological Analysis (IAQBUS). Universidade de Santiago de Compostela, 15782-Santiago de Compostela, Spain. Electronic address:

Supercritical fluid chromatography (SFC), combined with mass spectrometry (MS), was employed for the determination of five chiral fungicides, from two different chemical families (acylalanine and triazol) in wine and vineyard soils. The effect of different SFC parameters (stationary phase, chiral selector, mobile phase modifier and additive) in the resolution between enantiomers and in the efficiency of compounds ionization at the electrospray source (ESI) was thorougly described. Under final working conditions, chiral separations of selected fungicides were achieved using two different SFC-MS methods, with an analysis time of 10 min and resolution factors from 1. Read More

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Ergopyrone, a Styrylpyrone-Fused Steroid with a Hexacyclic 6/5/6/6/6/5 Skeleton from a Mushroom .

Org Lett 2021 Apr 7. Epub 2021 Apr 7.

School of Pharmacy, Sungkyunkwan University, Suwon 16419, Republic of Korea.

A styrylpyrone-fused ergosterol derivative, ergopyrone (), was isolated and structurally characterized from a mushroom, , along with five biosynthetically related metabolites (-). Compound features an unprecedented hexacyclic 6/5/6/6/6/5 skeleton that would be formed from ergosterol and styrylpyrone precursors via [3 + 2] cycloaddition. The chemical structure of was elucidated by conventional spectroscopic and spectrometric data analysis coupled with computational methods including DP4+ probability and ECD simulation and an NOE/ROE-based interproton distance measurement technique via peak amplitude normalization for the improved cross-relaxation (PANIC) method. Read More

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Lack of Skeletal Muscle Serotonin Impairs Physical Performance.

Int J Tryptophan Res 2021 22;14:11786469211003109. Epub 2021 Mar 22.

GR-Ex, Université de Paris, France.

Low levels of the neurotransmitter serotonin have been associated with the onset of depression. While traditional treatments include antidepressants, physical exercise has emerged as an alternative for patients with depressive disorders. Yet there remains the fundamental question of how exercise is sensed by the brain. Read More

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Synthesis and Identification of Epoxy Derivatives of 5-Methylhexahydroisoindole-1,3-dione and Biological Evaluation.

Molecules 2021 Mar 30;26(7). Epub 2021 Mar 30.

Department of Chemistry, Universidade Federal de Viçosa, Viçosa, MG 36570-900, Brazil.

Cyclic imides belong to a well-known class of organic compounds with various biological activities, promoting a great interest in compounds with this functional group. Due to the structural complexity of some molecules and their spectra, it is necessary to use several spectrometric methods associated with auxiliary tools, such as the theoretical calculation for the structural elucidation of complex structures. In this work, the synthesis of epoxy derivatives of 5-methylhexahydroisoindole-1,3-diones was carried out in five steps. Read More

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Cell Surface Profiling of Retinal Müller Glial Cells Reveals Association to Immune Pathways after LPS Stimulation.

Cells 2021 Mar 23;10(3). Epub 2021 Mar 23.

Chair of Physiology, Department of Veterinary Sciences, LMU Munich, 82152 Martinsried, Germany.

Retinal Müller glial cells (RMG) are involved in virtually every retinal disease; however, the role of these glial cells in neuroinflammation is still poorly understood. Since cell surface proteins play a decisive role in immune system signaling pathways, this study aimed at characterizing the changes of the cell surface proteome of RMG after incubation with prototype immune system stimulant lipopolysaccharide (LPS). While mass spectrometric analysis of the human Müller glia cell line MIO-M1 revealed 507 cell surface proteins in total, with 18 proteins significantly more abundant after stimulation (ratio ≥ 2), the surfaceome of primary RMG comprised 1425 proteins, among them 79 proteins with significantly higher abundance in the stimulated state. Read More

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Clinical Amyloid Typing by Proteomics: Performance Evaluation and Data Sharing Between Two Centres.

Molecules 2021 Mar 29;26(7). Epub 2021 Mar 29.

Wolfson Drug Discovery Unit and National Amyloidosis Centre, Centre for Amyloidosis and Acute Phase Proteins, Division of Medicine, University College London, London WC1E6BT, UK.

Amyloidosis is a relatively rare human disease caused by the deposition of abnormal protein fibres in the extracellular space of various tissues, impairing their normal function. Proteomic analysis of patients' biopsies, developed by Dogan and colleagues at the Mayo Clinic, has become crucial for clinical diagnosis and for identifying the amyloid type. Currently, the proteomic approach is routinely used at National Amyloidosis Centre (NAC, London, UK) and Istituto di Tecnologie Biomediche-Consiglio Nazionale delle Ricerche (ITB-CNR, Milan, Italy). Read More

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Direct Flavonoid-Focused Chemical Comparison among Three Plants by Online Liquid Extraction-High Performance Liquid Chromatography-Tandem Mass Spectrometry.

Molecules 2021 Mar 10;26(6). Epub 2021 Mar 10.

Modern Research Center for Traditional Chinese Medicine, School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100029, China.

It is usually a tedious task to profile the chemical composition of a given herbal medicine (HM) using high performance liquid chromatography-tandem mass spectrometry (LC-MS/MS) due to the time-consuming sample preparation and laborious post-acquisition data processing procedures. Even worse, some labile compounds may face degradation risks when exposed to organic solvents for a relatively long period. As one of the most popular HMs, the promising therapeutic benefits of Epimedii Herba (Chinese name: ) are well defined; however, the chemical profile, and in particular those flavonoids that have been claimed to be responsible for the efficacy, remains largely unknown. Read More

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From Smartphone Lateral Flow Immunoassay Screening to Direct MS Analysis: Development and Validation of a Semi-Quantitative Direct Analysis in Real-Time Mass Spectrometric (DART-MS) Approach to the Analysis of Deoxynivalenol.

Sensors (Basel) 2021 Mar 7;21(5). Epub 2021 Mar 7.

Wageningen Food Safety Research, Wageningen University and Research, P.O. Box 230, 6700 AE Wageningen, The Netherlands.

In current food safety monitoring, lateral flow immunoassays (LFIAs) are widely used for rapid food contaminant screening. Recent advances include smartphone readouts, offering semi-quantitative analysis of LFIAs with time, location, and data transfer in case of on-site testing. Following the screening, the next step in the EU regulations is confirmation by, e. Read More

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Nuclear Leukocyte Immunoglobulin-like Receptor A3 Is Monomeric and Is Involved in Multiple Layers of Regulated Gene Expression and Translation.

J Proteome Res 2021 Apr 1. Epub 2021 Apr 1.

Mechanisms of Diseases and Translational Research, School of Medical Sciences, Department of Pathology, UNSW, Sydney 2052, Australia.

The leukocyte immunoglobulin-like receptor A3 (LILRA3) is a soluble protein primarily expressed by peripheral blood monocytes and is abundant in sera of healthy donors. Extracellular LILRA3 is anti-inflammatory and displays neuro-regenerative functions in vitro. However, its intracellular expression, distribution, and function(s) remain unknown. Read More

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Methods of Lipidomic Analysis: Extraction, Derivatization, Separation, and Identification of Lipids.

Adv Exp Med Biol 2021 ;1280:173-187

Oil Crops Research Institute of the Chinese Academy of Agricultural Sciences, Key Laboratory of Biology and Genetic Improvement of Oil Crops, Ministry of Agriculture, Wuhan, People's Republic of China.

Lipidomics refers to the large-scale study of pathways and networks of cellular lipids in biological systems. A lipidomic analysis often involves the identification and quantification of the thousands of cellular lipid molecular species within a complex biological sample and therefore requires a well optimized method for lipid profiling. In this chapter, the methods for lipidomic analysis, including sample collection and preparation, lipid derivatization and separation, mass spectrometric identification of lipids, data processing and interpretation, and quality control, are overviewed. Read More

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Spectrometric prediction of wood basic density by comparison of different grain angles and variable selection methods.

Plant Methods 2021 Mar 31;17(1):35. Epub 2021 Mar 31.

Research Institute of Subtropical Forestry, Chinese Academy of Forestry, Hangzhou, 311400, Zhejiang, People's Republic of China.

Background: Wood basic density (WBD) is one of the most crucial wood property in tree and mainly determined the end use of wood for industry. However, the measurement WBD is time- and cost-consuming, which an alternatively fast and no-destructive measurement is needed. In this study, capability of NIR spectroscopy combined with partial least squares regression (PLSR) to quantify the WBD were examined in multiple wood species. Read More

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Original enantioseparation of illicit fentanyls with cellulose-based chiral stationary phases under polar-ionic conditions.

J Chromatogr A 2021 Apr 22;1643:462088. Epub 2021 Mar 22.

Department of Pharmaceutical Sciences, University of Perugia, Via Fabretti 48, 06123 Perugia, Italy; Center for Perinatal and Reproductive Medicine, University of Perugia, Santa Maria della Misericordia University Hospital, 06132 Perugia, Italy. Electronic address:

Fentanyl analogues used in therapy and a range of highly potent non-pharmaceutical fentanyl derivatives are subject to international control, as the latter are increasingly being synthesized illicitly and sold as 'synthetic heroin', or mixed with heroin. A significant number of hospitalizations and deaths have been reported in the EU and USA following the use of illicitly synthesized fentanyl derivatives. It has been unequivocally demonstrated that the enantiomers of fentanyl derivatives exhibit different pharmaco-toxicological profiles, which makes crucial to avail of suitable analytical methods enabling investigations at a "stereochemical level". Read More

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Exploring Complex Mixtures by Cyclic Ion Mobility High-Resolution Mass Spectrometry: Application Toward Petroleum.

Anal Chem 2021 Apr 30;93(14):5872-5881. Epub 2021 Mar 30.

International Joint Laboratory-iC2MC: Complex Matrices Molecular Characterization, Total Research and Technology Gonfreville (TRTG), 76700 Harfleur, France.

The in-depth isomeric and isobaric description of ultra-complex organic mixtures remains one of the most challenging analytical tasks. In the last two decades, ion mobility coupled to high-performance mass spectrometry added an additional structural dimension. Despite tremendous instrumental improvements, commercial devices are still limited in ion mobility and mass spectrometric resolving power and struggle to resolve isobaric species and complex isomeric patterns. Read More

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Phenolic glycosides from the stems of Homalium stenophyllum.

Chin J Nat Med 2021 Mar;19(3):225-230

Key Laboratory of Tropical Medicinal Resource Chemistry of Ministry of Education, Hainan Normal University, Haikou 571158, China; Key Laboratory of Tropical Medicinal Plant Chemistry of Hainan Province, Hainan Normal University, Haikou 571158, China. Electronic address:

The phytochemical investigation of the stems of Homalium stenophyllum afforded seven new phenolic glycosides (1-5 and 8-9) and two known compounds (6 and 7). Their structures were elucidated by comprehensive analyses of NMR spectroscopic, mass spectrometric data and chemical hydrolysis. Additionally, their anti-inflammatory activities against the NO production in LPS-induced macrophages were evaluated. Read More

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Cysteine Hydropersulfide Inactivates β-Lactam Antibiotics with Formation of Ring-Opened Carbothioic S-Acids in Bacteria.

ACS Chem Biol 2021 Apr 29;16(4):731-739. Epub 2021 Mar 29.

Department of Microbiology, Graduate School of Medical Sciences, Kumamoto University, 1-1-1 Honjo, Chuo-ku Kumamoto 860-8556, Japan.

Hydrogen sulfide (HS) formed during sulfur metabolism in bacteria has been implicated in the development of intrinsic resistance to antibacterial agents. Despite the conversion of HS to hydropersulfides greatly enhancing the biochemical properties of HS such as antioxidant activity, the effects of hydropersulfides on antibiotic resistance have remained unknown. In this work, we investigated the effects of HS alone or together with cystine to form cysteine hydropersulfide (CysSSH) on the activities of antibacterial agents. Read More

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Structurally diverse alkaloids produced by Aspergillus creber EN-602, an endophytic fungus obtained from the marine red alga Rhodomela confervoides.

Bioorg Chem 2021 Mar 12;110:104822. Epub 2021 Mar 12.

CAS and Shandong Province Laboratory of Experimental Marine Biology, Institute of Oceanology, Chinese Academy of Sciences, Nanhai Road 7, Qingdao 266071, People's Republic of China; Laboratory of Marine Biology and Biotechnology, Qingdao National Laboratory for Marine Science and Technology, Wenhai Road 1, Qingdao 266237, People's Republic of China; Center for Ocean Mega-Science, Chinese Academy of Sciences, Nanhai Road 7, Qingdao 266071, People's Republic of China. Electronic address:

Thirteen alkaloids, which include three new diketopiperazines, namely, 3-hydroxyprotuboxepin K (4), 3,15-dehydroprotuboxepin K (5), and versiamide A (6), together with ten known alkaloid derivatives (1-3 and 7-13), were isolated from the marine red algal-derived fungus Aspergillus creber EN-602. Versiamide A (6) represents the first example of a naturally occurring quinazolinone alkaloid with a diketopiperazine ring that is derived from phenylalanine (Phe) and leucine (Leu). The structures of these compounds were elucidated by detailed interpretation of their 1D/2D NMR spectroscopic and mass spectrometric data, while the absolute configurations of compounds 1-6 were established on the basis of X-ray crystallographic analysis and time-dependent density functional (TDDFT) calculations of the ECD spectra. Read More

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Current analytical methods for determination of glucosinolates in vegetables and human tissues.

J Chromatogr A 2021 Apr 12;1643:462060. Epub 2021 Mar 12.

Visiting Fellow, York, UK. Electronic address:

Numerous epidemiological studies have indicated the potential effects of glucosinolates and their metabolites against cancer as well as other non-communicable diseases, such as cardiovascular disease and neurodegenerative disorders. However, information on the presence and quantity of glucosinolates in commonly consumed vegetables and in human fluids is sparse, largely because well-standardised methods for glucosinolate determination are not available, resulting in published data being inconsistent and conflicting. Thus, studies published since 2002 on the most recent developments of glucosinolate extraction and identification have been collected and reviewed with emphasis on determination of the intact glucosinolates by LC-MS and LC-MS/MS. Read More

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Ultra-fast proteomics with Scanning SWATH.

Nat Biotechnol 2021 Mar 25. Epub 2021 Mar 25.

Molecular Biology of Metabolism Laboratory, The Francis Crick Institute, London, UK.

Accurate quantification of the proteome remains challenging for large sample series and longitudinal experiments. We report a data-independent acquisition method, Scanning SWATH, that accelerates mass spectrometric (MS) duty cycles, yielding quantitative proteomes in combination with short gradients and high-flow (800 µl min) chromatography. Exploiting a continuous movement of the precursor isolation window to assign precursor masses to tandem mass spectrometry (MS/MS) fragment traces, Scanning SWATH increases precursor identifications by ~70% compared to conventional data-independent acquisition (DIA) methods on 0. Read More

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Determination of copper by AAS in tear fluid of patients with keratoconus.

Anal Biochem 2021 Mar 23;623:114174. Epub 2021 Mar 23.

Ophthalmology Unit, Department of Medical, Surgical and Neurosciences, Siena University, Viale M.Bracci, 16, 53100, Siena, Italy.

Keratoconus (KC) is the most common degenerative corneal disease and no single biomarker for KC has been discovered. Its causes have not yet been clarified and this work aims to be a contribution to the deepening of the knowledge of this disease and a preliminary data to the evaluation of the possibility of the use of copper (Cu) concentration in the tear fluid as a specific marker. A tear fluid sampling and Cu determination by spectrometric atomic absorption method was optimized to determine Cu levels in the tear fluid of patients with KC compared to that of healthy patients. Read More

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Comparative proteomics reveals mechanisms that underlie insecticide resistance in Culex pipiens pallens Coquillett.

PLoS Negl Trop Dis 2021 Mar 25;15(3):e0009237. Epub 2021 Mar 25.

Shandong Institute of Parasitic Diseases, Shandong First Medical University & Shandong Academy of Medical Sciences, Jining, Shandong, P.R. China.

Mosquito control based on chemical insecticides is considered as an important element of the current global strategies for the control of mosquito-borne diseases. Unfortunately, the development of insecticide resistance of important vector mosquito species jeopardizes the effectiveness of insecticide-based mosquito control. In contrast to target site resistance, other mechanisms are far from being fully understood. Read More

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Development of an NMR-Based Platform for the Direct Structural Annotation of Complex Natural Products Mixtures.

J Nat Prod 2021 Mar 22. Epub 2021 Mar 22.

Department of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, British Columbia V5A 1S6, Canada.

The development of new "omics" platforms is having a significant impact on the landscape of natural products discovery. However, despite the advantages that such platforms bring to the field, there remains no straightforward method for characterizing the chemical landscape of natural products libraries using two-dimensional nuclear magnetic resonance (2D-NMR) experiments. NMR analysis provides a powerful complement to mass spectrometric approaches, given the universal coverage of NMR experiments. Read More

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Comparison of Dimensionality Reduction Methods in Mass Spectra of Astrocytoma and Glioblastoma Tissues.

Mass Spectrom (Tokyo) 2021 13;10(1):A0094. Epub 2021 Mar 13.

Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, Russian Federation.

Recently developed methods of ambient ionization allow the collection of mass spectrometric datasets for biological and medical applications at an unprecedented pace. One of the areas that could employ such analysis is neurosurgery. The fast identification of dissected tissues could assist the neurosurgery procedure. Read More

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Rotenoids and Other Specialized Metabolites from the Roots of : Opioid and Cannabinoid Receptor Radioligand Binding Affinities.

J Nat Prod 2021 Mar 18. Epub 2021 Mar 18.

Department of BioMolecular Sciences, Division of Pharmacognosy, School of Pharmacy, The University of Mississippi, University, Mississippi 38677, United States.

is an acclaimed hallucinogen consumed traditionally by the Hopi Indians to induce diagnostic visions. Its root extract afforded a new () and four known (, , , and ) 12a-hydroxyrotenoids, a known rotenoid (), and two known secondary metabolites ( and ). The structures of the compounds were elucidated based on spectroscopic and spectrometric data analysis. Read More

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Latent Anti-nutrients and Unintentional Breeding Consequences in Australian Varieties.

Front Plant Sci 2021 1;12:625260. Epub 2021 Mar 1.

Department of Animal and Plant Science, University of Sheffield, Sheffield, United Kingdom.

Modern feed quality sorghum grain has been bred to reduce anti-nutrients, most conspicuously condensed tannins, but its inclusion in the diets of monogastric animals can still result in variable performance that is only partially understood. Sorghum grain contains several negative intrinsic factors, including non-tannin phenolics and polyphenols, phytate, and kafirin protein, which may be responsible for these muted feed performances. To better understand the non-tannin phenolic and polyphenolic metabolites that may have negative effects on nutritional parameters, the chemical composition of sorghum grain polyphenol extracts from three commercial varieties (MR-Buster, Cracka, and Liberty) was determined through the use of an under-studied, alternative analytical approach involving Fourier-transform infrared (FT-IR) spectroscopy and direct ionization mass spectrometry. Read More

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Reliability of a dried urine test for comprehensive assessment of urine hormones and metabolites.

BMC Chem 2021 Mar 15;15(1):18. Epub 2021 Mar 15.

Precision Analytical Inc., 3138 NE Rivergate Street #301C, Mcminnville, OR, 97128, USA.

Background: Mass spectrometry allows for analysis of multiple hormone and organic acid metabolites from small urine volumes; however, to assess the full extent of daily hormone production, 24-h urine collections are usually required. The aims of this study were, first, to confirm that mass spectrometric analysis of an array of hormones and organic acids would yield similar results in both liquid and dried urine, and, second, to determine if collection of four dried spot urine samples could be substituted for a 24-h collection when measuring reproductive hormones.

Methods: Two study populations were included in this prospective observational study. Read More

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Coupling high-resolution mass spectrometry and chemometrics for the structural characterization of anabolic-androgenic steroids and the early detection of unknown designer structures.

Talanta 2021 May 4;227:122173. Epub 2021 Feb 4.

Dipartimento di Chimica, "Sapienza" Università di Roma, Piazzale Aldo Moro 5, 00185, Rome, Italy.

Predictive models have been developed for the early identification of novel anabolic androgenic steroids and to obtain information on their molecular structure. To this purpose, gas-chromatographic and mass spectrometric characteristic parameters of 136 anabolic androgenic steroids have been specifically considered. Starting from Principal Component Analysis, different chemometric methods were applied, such as classification and clustering techniques, outlining a spectral and structural characterization for each steroid subclass, and considering the contribution of more than 30 variables. Read More

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