Prediction of mass spectrometry ionization efficiency based on COSMO-RS and machine learning algorithms.

Non-targeted analysis of high-resolution mass spectrometry (MS) can identify thousands of compounds, which also gives a huge challenge to their quantification. The aim of this study is to investigate the impact of mass spectrometry ionization efficiency on various compounds in food at different solvent ratios and to develop a predictive model for mass spectrometry ionization efficiency to enable non-targeted quantitative prediction of unknown compounds. This study covered 70 compounds in 14 different mobile phase ratio environments in positive ion mode to analyze the rules of the matrix effect. With the organic phase ratio from low to high, most compounds changed by 1.0 log units in log IE. The addition of formic acid enhanced the signal but also promoted the matrix effect, which often occurred in compounds with strong ionization capacity. It was speculated that the matrix effect was mainly in the form of competitive charge and charged droplet' gasification sites during MS detection. Subsequently, we present a log IE prediction method built using the COSMO-RS software and the artificial neural network (ANN) algorithm to address this difficulty and overcome the shortcomings of previous models, which always ignore the matrix effect. This model was developed following the principles of QSAR modeling recommended by the Organization for Economic Cooperation and Development (OECD). Furthermore, we validated this approach by predicting the log IE of 70 compounds, including those not involved in the log IE model development. The results presented demonstrate that the method we put forward has an excellent prediction accuracy for log IE (R2pred = 0.880), which means that it has the potential to predict the log IE of new compounds without authentic standards.

Metabolomic insights into the effects of seasonal shifts on the dynamic variation of non-volatile compounds of abalone (Haliotis discus hannai).

Abalone (Haliotis spp.) is a shellfish known for its exceptional nutritional value and significant economic worth. This study investigated the dynamic characteristics of non-volatile compounds over a year, including metabolites, lipids, nucleotides, and free amino acids (FAAs), which determined the nutritional quality and flavor of abalone. 174 metabolites and 371 lipids were identified and characterized, while 20 FAAs and 11 nucleotides were quantitatively assessed. These non-volatile compounds of abalone were fluctuated with months variation, which was consistent with the fluctuations of environmental factors, especially seawater temperature. Compared with seasonal variation, gender had less influence on these non-volatiles. June and July proved to be the optimal harvesting periods for abalone, with the levels of overall metabolites, lipids, FAAs, and nucleotides in abalone exhibiting a higher value in June and July over a year. Intriguingly, taurine covered 60% of the total FAAs and abalone could be used as dietary taurine supplementation.

Unraveling the relationship between aroma characteristics and lipid profile of abalone (Haliotis discus hannai) during seasonal fluctuation and thermal processing.

Abalone, a highly sought-after aquatic product, possesses significant nutritional value. In this study, the relationship between aroma characteristics and lipid profile of abalone (Haliotis discus hannai) during seasonal fluctuation and thermal processing were profiled via volatolomics and lipidomics. 46 aroma compounds and 371 lipids were identified by HS-SPME-GC-MS and UPLC-Q-Extractive Orbitrap-MS, respectively. Multivariate statistical analysis indicated that carbonyls (aldehydes and ketones) and alcohols were the characteristic aroma compounds of abalone. The fluctuations in the aroma compound and lipid composition of abalone were consistent with the seasonal variation, especially seawater temperature. In addition, based on the correlation analysis, it was found that carbonyls (aldehydes and ketones) and alcohols had a positive correlation with phospholipids (lysophosphatidylethanolamines and lysophosphatidylcholines), while a negative correlation was observed with fatty acyls. These findings suggested that the effect of seasonal variations on the aroma changes of abalone might achieved by modulating the lipids composition of abalone.

Engineering marine phospholipid nanoliposomes via glycerol-infused proliposomes: Mechanisms, strategies, and versatile applications in scalable food-grade nanoliposome production.

This study presents a novel approach using polyol-based proliposome to produce marine phospholipids nanoliposomes. Proliposomes were formulated by blending glycerol with phospholipids across varying mass ratios (2:1 to 1:10) at room temperature. Analysis employing polarized light microscopy, FTIR, and DSC revealed that glycerol disrupted the stacked acyl groups within phospholipids, lowering the phase transition temperature (Tm). Krill oil phospholipids (KOP) proliposomes exhibited superior performance in nanoliposomes formation, with a mean diameter of 125.60 ± 3.97 nm, attributed to the decreased Tm (-7.64 and 7.00 °C) compared to soybean phospholipids, along with a correspondingly higher absolute zeta potential (-39.77 ± 1.18 mV). The resulting KOP proliposomes demonstrated liposomes formation stability over six months and under various environmental stresses (dilution, thermal, ionic strength, pH), coupled with in vitro absorption exceeding 90 %. This investigation elucidates the mechanism behind glycerol-formulated proliposomes and proposes innovative strategies for scalable, solvent-free nanoliposome production with implications for functional foods and pharmaceutical applications.

Mechanism of color change in Antarctic krill oil during storage.

Antarctic krill oil (AKO) is reddish-orange in color but undergoes changes during storage. To investigate the color deterioration and potential mechanisms involved, the changes in color, endogenous components (astaxanthin, fatty acids, and phospholipids), and reaction products (aldehydes, α-dicarbonyl compounds, and pyrroles) of AKO upon storage were determined. Although the visual color of AKO tended to darken upon storage, the colorimetric analysis and ultraviolet-visible spectrum analysis both indicated a fading in red and yellow due to the oxidative degradation of astaxanthin. During storage of AKO, lipid oxidation led to the formation of carbonyl compounds such as aldehydes and α-dicarbonyls. In addition, phosphatidylethanolamines (PEs) exhibited a faster loss rate than phosphatidylcholines. Moreover, hydrophobic pyrroles, the Maillard-like reaction products associated with primary amine groups in PEs accumulated. Therefore, it is suggested that the Maillard-like reaction between PEs and carbonyl compounds formed by lipid oxidation contributed to color darkening of AKO during storage.

Targeting DSS-induced ulcerative colitis: evaluating the therapeutic potential of WPI-stachyose conjugates.

The pursuit of food-based alternatives to conventional therapies for ulcerative colitis (UC) demands immediate attention. In prior investigations, we synthesized WPI-stachyose conjugates through the Maillard reaction, identifying them as functional prebiotics. However, their impact on in vivo regulation of gut microbiota remains inadequately explored. To bridge this gap, we delved into the therapeutic effects and mechanisms of WPI-stachyose conjugates as prebiotic-functional components in C57BL/6J mice afflicted with dextran sodium sulfate (DSS)-induced UC. The treatment involving WPI-stachyose conjugates led to significant therapeutic advancements, evident in the reduction of pro-inflammatory cytokine levels and restoration of gut microbiota composition. Noticeable enhancements were observed in UC-associated symptoms, including weight loss, colon length reduction, and tissue damage, notably improving in the treated mice. Remarkably, both the conjugates and the physical combination effectively lowered pro-inflammatory cytokines and oxidative stress, with the conjugates demonstrating enhanced effectiveness. Furthermore, the simultaneous administration of WPI-stachyose conjugates further amplified the presence of beneficial bacteria and elevated short-chain fatty acids, acknowledged for their favorable impact across various conditions. These findings underscore the potential therapeutic application of WPI-stachyose conjugates in addressing DSS-induced UC, offering insights into innovative therapeutic strategies.

Microfluidized hemp protein isolate: an effective stabilizer for high-internal-phase emulsions with improved oxidative stability.

BACKGROUND: Hemp protein isolates (HPIs), which provide a well-balanced profile of essential amino acids comparable to other high-quality proteins, have recently garnered significant attention. However, the underutilized functional attributes of HPIs have constrained their potential commercial applications within the food and agriculture field. This study advocates the utilization of dynamic-high-pressure-microfluidization (DHPM) for the production of stable high-internal-phase emulsions (HIPEs), offering an efficient approach to fully exploit the potential of HPI resources. RESULTS: The findings underscore the effectiveness of DHPM in producing HPI as a stabilizing agent for HIPEs with augmented antioxidant activity. Microfluidized HPI exhibited consistent adsorption and anchoring at the oil-water interface, resulting in the formation of a dense and compact layer. Concurrently, the compression of droplets within HIPEs gave rise to a polyhedral framework, conferring viscoelastic properties and a quasi-solid behavior to the emulsion. Remarkably, HIPEs stabilized by microfluidized HPI demonstrated superior oxidative and storage stability, attributable to the establishment of an antioxidative barrier by microfluidized HPI particles. CONCLUSION: This study presents an appealing approach for transforming liquid oils into solid-like fats using HPI particles, all without the need for surfactants. HIPEs stabilized by microfluidized HPI particles hold promise as emerging food ingredients for the development of emulsion-based formulations with enhanced oxidative stability, thereby finding application in the food and agricultural industries. © 2023 Society of Chemical Industry.

Glycation-induced enhancement of yeast cell protein for improved stability and curcumin delivery in Pickering high internal phase emulsions.

Pickering high internal phase emulsions (HIPEs) have gained significant attention for various applications within the food industry. Yeast cell protein (YCP), derived from spent brewer's yeast, stands out as a preferred stabilizing agent due to its cost-effectiveness, abundance, and safety profile. However, challenges persist in utilizing YCP, notably its instability under high salt concentration, thermal processing, and proximity to its isoelectric point. This study aimed to enhance YCP's emulsifying properties through glycation with glucose and evaluate its efficacy as a stabilizer for curcumin (CUR)-loaded HIPEs. The results revealed that glycation increased YCP's surface hydrophobicity, exposing hydrophobic groups. This augmentation, along with steric hindrance from grafted glucose molecules, improved emulsifying properties, resulting in a thicker interfacial layer around oil droplets. This fortified interfacial layer, in synergy with steric hindrance, bolstered resistance to pH changes, salt ions, and thermal degradation. Moreover, HIPEs stabilized with glycated YCP exhibited reduced oxidation rates and improved CUR protection. In vitro digestion studies demonstrated enhanced CUR bioaccessibility, attributed to a faster release of fatty acids. This study underscores the efficacy of glycation as a strategic approach to augment the applicability of biomass proteins, exemplified by glycated YCP, in formulating stable and functional HIPEs for diverse food applications.

Insight into the relationship between metabolite dynamic changes and microorganisms of sea urchin (S. intermedius) gonads during storage.

Sea urchin gonads have high nutritional value and degenerate rapidly during storage. Previous assessment of the freshness of sea urchin gonads was based on experience without valid biochemical indicators. Thus, the current study is to find biochemical indicators representing the freshness of sea urchin gonads. Results showed that the dominant genera of sea urchin gonads were changed from Psychromonas, Ralstonia, and Roseimarinus to Aliivibrio, Psychrilyobacter, and Photobacterium. The differential metabolites of sea urchin gonads were mainly produced through amino acids metabolism. Among them, GC-TOF-MS based differential metabolites had the greatest enrichment in the valine, leucine and isoleucine biosynthesis pathway, while LC-MS based differential metabolites had the greatest enrichment in the alanine, aspartate and glutamate metabolism pathway. The growth of dominant genus (Aliivibrio) had a great influence on the production of differential metabolites. These results will provide valuable information for accurately judging the freshness and shelf life of sea urchin gonads.

Development and characterization of self-emulsifying high internal phase emulsions using endogenous phospholipids from Antarctic krill oil.

High internal phase emulsions (HIPEs) have emerged as a promising structured oil system in food industry. This study developed self-emulsifying HIPEs (SHIPEs) using Antarctic krill oil (KO) with endogenous phospholipids as surfactant and algae oil as a diluent. The influence of phospholipids self-assembly on SHIPEs formation was investigated by evaluating the microstructures, particle size, rheological properties, and water distribution. Results demonstrated that the concentration and self-assembly behavior of phospholipids dominated the SHIPEs formation. Optimized SHIPEs with desirable gel properties contained 10 wt% krill oil in the oil phase at an 80 wt% oil phase level. Furthermore, these SHIPEs exhibited excellent performance in 3D printing applications. Hydrated phospholipids formed lamellar network at the oil-water interface, enhancing gel strength by crosslinking oil droplets. These findings shed light on the self-assembly of phospholipids during HIPEs formation and highlight the potential phospholipids-rich marine lipids in SHIPEs for functional food products development.

Arthritis of the hip caused by arteriovenous malformations: A case report.

BACKGROUND Arthritis of the hip caused by arteriovenous malformations (AVMs) has been rarely reported. Therefore, total hip replacement (THR) in patients with AVM-induced arthritis of the hip is challenging. CASE SUMMARY We report a 44-year-old woman with aggravated right hip pain during the past decade. The patient presented with severe pain and a functional disorder of the right hip. X-ray examination revealed severely narrowed right hip joint space and abnormal trabecular bone loss in the femoral neck and trochanter area. Doppler ultrasound, magnetic resonance imaging and computed tomography angiography revealed AVMs surrounding the right hip, along with erosion. To ensure the safety of THR, we performed vascular embolization and temporary balloon occlusion of the iliac artery three times during the operation. However, serious hemorrhage occurred, which was rescued by the multimodality blood conservation strategy. THR was successfully performed, and the patient was discharged 8 d later for rehabilitation. Postoperative pathological examination showed osteonecrosis of the femoral head with malformed thick-walled vessels and focal granulomatous inflammation of the surrounding soft tissues. The Harris Hip Scale score increased from 31 to 82 at 3 mo of follow-up. The patient was followed up for 1 year, and all her clinical symptoms were significantly alleviated. CONCLUSION Arthritis of the hip caused by AVMs is rare in clinical practice. The activity and function of the involved hip joint can be effectively treated with THR after comprehensive imaging and multidisciplinary consultation.

Comprehensive Multi-Spectroscopy and Molecular Docking Understanding of Interactions between Fermentation-Stinky Compounds and Mandarin Fish Myofibrillar Proteins.

The release of flavor compounds is a critical factor that influences the quality of fermented foods. A recent study investigated the interactions between four fermentation-stinky compounds (indole, isovaleric acid, dimethyl disulfide, and dibutyl phthalate) and myofibrillar proteins (MPs). The results indicated that all four fermentation-stinky compounds had different degrees of binding to MPs, with dibutyl phthalate and dimethyl disulfide exhibiting stronger interactions. Reduced hydrophobicity enhanced these interactions. Multi-spectroscopy showed that static fluorescence quenching was dominant in the MPs-fermentation-stinky compound complexes. The interaction altered the secondary structure of MPs, predominantly transitioning from ß-sheets to α-helix or random coil structures via hydrogen bond interactions. Molecular docking confirmed that these complexes maintained steady states due to stronger hydrogen bonds, van der Waals forces, ionic bonds, conjugate systems, and lower hydrophobicity interactions. Hence, it is a novel sight that the addition of hydrophobic bond-disrupting agents could improve the flavor of fermented foods.

Integrated volatolomics and metabolomics analysis reveals the characteristic flavor formation in Chouguiyu, a traditional fermented mandarin fish of China.

Volatolomics and metabolomics were performed to explore the generation mechanism of the characteristic flavor of mandarin fish during fermentation. This study revealed a novel finding that umami-tasting amino acids, succinic acid, and peptides increased, while taste-presenting nucleotides decreased after fermentation. The results showed that 19 key aroma compounds were identified. The most nitrogenous compounds were produced after fermentation, the total concentration of which was >5 mg/kg. A high odor activity value of 443 was established for stinky indole. PLS-DA showed that sn-glycero-3-phosphocholine, hypoxanthine, creatine, and trimethylamine N-oxide were the key metabolites associated with the key volatiles. Umami-tasting amino acids could contribute to the characteristic taste. Metabolic pathway analysis revealed that tryptophan metabolism, trimethylamine metabolism, and monoterpenoid biosynthesis were the potential generation pathways of indole, trimethylamine, and terpenoids, respectively. Collectively, the results provide thoughts for targeted controlling the flavor of fermented mandarin fish.

Effect of boiling on texture of scallop adductor muscles and its mechanism based on label-free quantitative proteomic technique.

The mechanism behind textural changes in scallop adductor muscle during boiling was investigated through proteomic analysis, determination of water holding capacity (WHC) and oxidative indices, as well as observation with scanning electron microscopy and multiphoton nonlinear optical microscopy. The hardness and shear force showed the trend of first rising and then falling in 45 min-boiling time. The results suggested that short-time boiling caused the oxidation, denaturation and aggregation of proteins, resulting in the transverse contraction of myofibers and lateral cross-linked aggregation of muscle fibers and a rise in WHC, which led to the increase in hardness and shear force. While long-time boiling caused the progressive degradation of structural proteins such as fibrillin-1, collagen alpha-2(I) chain, myosin heavy chain, basement membrane-specific heparan sulfate proteoglycan core protein, and paramyosin, resulting in a loose myofibril network and the decrease in WHC, which led to the decrease in hardness and shear force.

Analysis of texture properties and water-soluble fraction proteome of sea cucumber body wall with different boiling heating treatment.

Label-free quantitative proteomic analysis was utilized to determine the key proteins that affect texture properties of sea cucumber body wall (SCBW) with different boiling heating treatment. 862, 363, 315, and 258 proteins were confirmed in water-soluble fractions from fresh group, 0.5 h-, 2 h- and 4 h-heat treatment group, respectively. During boiling heating treatment, proteins with an increased abundance in water-soluble fraction primarily belong to structural proteins, such as collagens, microfibril-associated proteins, glycoproteins, and muscle proteins. It was speculated that the degradation of these structural proteins caused the progressive disintegration of network skeleton of collagen fibres and FMs as well as the gelatinization, thus resulted in the decrease of hardness and shear force. Besides, the degradation of FMs was occurred layer by layer during boiling heating treatment, and the fibrilin-1 outer layer degraded first, followed by the fibrilin-2 core component.

Differences in texture and digestive properties of different parts in boiled abalone muscles.

Differences in texture and digestive properties of different parts in 80 °C-boiled abalone muscle (adductor and transition part) after different processing time were investigated. With the extension of boiling time, the shear force and hardness of adductor increased first (6 min) and then decreased (30 min and 240 min), while the two indexes of transition part dramatically decreased after boiling for 6 min and then maintained until 240 min. Meanwhile, for adductor, the degree of protein hydrolysis, protein digestibility, and peptide transport levels declined with the extension of boiling time; While for transition part, those protein digestion and transport indexes significantly decreased first (6 min and 30 min) and then increased (240 min). By contrast, the adductor contained higher myofibrillar proteins content but lower collagen content than the transition part, which contributed to the differences in texture and digestive properties of the boiled samples.

Studying on effects of boiling on texture, microstructure and physiochemical properties of sea cucumber body wall and its mechanism using second harmonic generation (SHG) microscopy.

The structural foundation of texture changes in sea cucumber body wall (SCBW) during boiling was investigated using second harmonic generation (SHG) microscopy for the first time. The results from SHG signal imaging, light microscopy, scanning electron microscopy and transmission electron microscopy indicated the hierarchical structures of collagen in SCBW underwent progressive destruction with the prolongation of boiling time, including the depolymerization of collagen fibres, the uncoiling and disaggregation of collagen fibrils, the destruction of collagen microfibrils, the loosing of triple helix structure of collagen, and the degradation and gelatinization of collagen, which contributed to the progressive decline in texture indicators including shear force and hardness. SHG analysis also indicated that although collagen macromolecules such as collagen fibres, collagen fibrils and collagen microfibrils could be observed in 0.5 h-boiled and 2 h-boiled SCBW, monomeric collagen, the basic structural components of those macromolecules, has been already damaged.

Preparation and Hepatoprotective Activities of Peptides Derived from Mussels (Mytilus edulis) and Clams (Ruditapes philippinarum).

Low molecular weight (<5 kDa) peptides from mussels (Mytilus edulis) (MPs) and the peptides from clams (Ruditapes philippinarum) (CPs) were prepared through enzymatic hydrolysis by proteases (dispase, pepsin, trypsin, alcalase and papain). Both the MPs and the CPs showed excellent in vitro scavenging ability of free radicals including OH, DPPH and ABTS in the concentration range of 0.625−10.000 mg/mL. By contrast, the MPs hydrolyzed by alcalase (MPs-A) and the CPs hydrolyzed by dispase (CPs-D) had the highest antioxidant activities. Furthermore, MPs-A and CPs-D exhibited protective capabilities against oxidative damage induced by H2O2 in HepG2 cells in the concentration range of 25−800 µg/mL. Meanwhile, compared with the corresponding indicators of the negative control (alcohol-fed) mice, lower contents of hepatic MDA and serums ALT and AST, as well as higher activities of hepatic SOD and GSH-PX were observed in experiment mice treated with MPs-A and CPs-D. The present results clearly indicated that Mytilus edulis and Ruditapes philippinarum are good sources of hepatoprotective peptides.

High-intensity ultrasound improved the physicochemical and gelling properties of Litopenaeus vannamei myofibrillar protein.

The effects of high-intensity ultrasound on the physicochemical and gelling properties of Litopenaeus vannamei (L. vannamei) myofibrillar protein (MP) were investigated. MP solutions were subjected to ultrasound treatment (power 100 W, 300 W, and 500 W). It was found that the carbonyl and free amino contents of MP increased significantly with increasing ultrasound power, accompanied by enhanced emulsification properties. The increase of free radical and carbonyl content indicated that ultrasound induced the oxidation of MP. With the increase of ultrasound power, it was found that the total sulfhydryl content of the shrimp MP decreased, but the surface hydrophobicity increased significantly, which might be closely related to the conformational changes of MP. Meanwhile, a significant increase of ß-sheet but a decrease of α-helix in the secondary structure of MP was observed with increasing ultrasound power, indicating that ultrasound treatment induced the stretching and flexibility of MP molecules. SDS-PAGE showed that L. vannamei MP consisted of myosin heavy chain, actin, myosin light chain, paramyosin and tropomyosin. Ultrasound treatment could lead to some degree of oxidative aggregation of MP. The results of rheological properties indicated that ultrasound treatment enhanced the viscoelasticity of MP and further improved the gel strength of MP gel. This study can provide a theoretical basis for the functional modification of shrimp MP and the processing of its surimi products.

Effects of different antioxidants and their combinations on the oxidative stability of DHA algae oil and walnut oil.

Through monitoring Rancimat induction time (RIT), peroxide value (POV), and thiobarbituric acid-reactive substances (TBARS) of docosahexaenoic acid (DHA) algae oil and walnut oil during accelerated storage, the effects of the single and the combinations of seven kinds of antioxidants involving ascorbyl palmitate (AP), phytic acid (PA), vitamin E (VE), antioxidant of bamboo leaves (AOB), rosemary extract, tea polyphenols (TP), and tea polyphenol palmitate (TPP) against lipid oxidation were evaluated. RIT, POV, and TBARS results showed that the DHA algae oil sample containing 600 mg/kg TPP revealed the strongest stability and the walnut oil sample containing 450 mg/kg TPP and 100 mg/kg TP revealed the strongest stability. Then, the shelf lives of two oils were predicted from the extrapolation of the linear regression model between Log RIT and temperature. Our results indicated that the optimal antioxidant could prolong the shelf lives of DHA algae oil and walnut oil by 2.31- and 7.74-fold, respectively.