Investigation of isomerization and oxidation of astaxanthin in ready-to-eat Litopenaeus vannamei during accelerated storage.

Astaxanthin (AST), the natural pigment in Litopenaeus vannamei, is susceptible to oxidation and isomerization, leading to the fading of the orange-red color in ready-to-eat (RTE) shrimps. This study specifically investigated the changes mechanism in AST content, including geometric and stereoisomers, as well as oxidation degradation, throughout the storage process of RTE shrimps. The results showed that the total amount of AST decreased by 46.76 % after 45 days of storage at 40 °C. The levels of geometric isomers (all-E, 9-Z, 13-Z) and stereoisomers (3S,3'S, 3S,3'R, 3R,3'R) gradually decreased over time. Notably, 9-Z and 3S,3'S isomers, known for their strong antioxidant activity, were reduced by 83.57 % and 61.64 % respectively. Additionally, AST underwent oxidative degradation, forming short-chain compounds (astaxanthinal or astaxanthinone), with the main products being Apo-14'-astaxanthinal and Apo-7-astaxanthinone DHA ester. These findings provide a theoretical foundation for further research on the degradation mechanism of AST, and offer valuable insights into the color protection of RTE shrimps.

Effects of phenolic acid grafted-chitosan hydrocolloids on the aldehyde contents from lipid oxidation in golden pompano (Trachinotus blochii) fillets during pan-frying.

The effects of phenolic acid grafted-chitosan hydrocolloids (CS-g-GA/FA) on aldehyde contents from lipid oxidation in golden pompano fillets during pan-frying was investigated with an established high-performance liquid chromatography-mass spectrum method. Results indicated that pan-frying induced profound lipid oxidation and aldehydes generation with propanal, hexanal, nonanal, trans, trans-2,4-decadienal, and 4-hydroxy-2-nonenal as the abundant species. CS-g-FA and CS-g-GA effectively decreased their contents by 23.74-27.42 %, 61.69-67.42 %, 41.83-53.91 %, 29.91-48.79 %, and 61.57-65.39 % after 3 min. Most aldehyde contents decreased with the extension of pan-frying time due to the volatilization and reaction. In terms of substrate depletion, CS-g-phenolic acids effectively inhibited unsaturated fatty acids oxidation due to their decent antioxidant activity than CS. The significant lower retention rates of aldehydes in the CS-g-phenolic acids groups compared with control in chemical mode confirmed the carbonyl ammonia condensation. These results suggested that CS-g-phenolic acids serve as novel coating to reduce hazardous compounds during aquatic products thermal processing.

The potential of a nomogram risk assessment model for the diagnosis of abdominal aortic aneurysm: a multicenter retrospective study.

The incidence of abdominal aortic aneurysm (AAA) is very high, but there is no risk assessment model for early identification of AAA in clinic. The aim of this study was to develop a nomogram risk assessment model for predicting AAA. The data of 280 patients diagnosed as AAA and 385 controls in The Affiliated Suzhou Hospital of Nanjing Medical University were retrospectively reviewed. The LASSO regression method was applied to filter variables, and multivariate logistic regression was used to construct a nomogram. The discriminatory ability of the model was determined by calculating the area under the curve (AUC). The calibration capability of the model is evaluated by using bootstrap (resampling = 1000) internal validation and Hosmer-Lemeshow test. The clinical utility and clinical application value were evaluated by decision curve analysis (DCA) and clinical impact curve (CIC). In addition, a retrospective review of 133 AAA patients and 262 controls from The First Affiliated Hospital of Soochow University was performed as an external validation cohort. Eight variables are selected to construct the nomogram of AAA risk assessment model. The nomogram predicted AAA with AUC values of 0.928 (95%CI, 0.907-0.950) in the training cohort, and 0.902 (95%CI, 0.865-0.940) in the external validation cohort, the risk prediction model has excellent discriminative ability. The calibration curve and Hosmer-Lemeshow test proved that the nomogram predicted outcomes were close to the ideal curve, the predicted outcomes were consistent with the real outcomes, the DCA curve and CIC curve showed that patients could benefit. This finding was also confirmed in the external validation cohort. In this study, a nomogram was constructed that incorporated eight demographic and clinical characteristics of AAA patients, which can be used as a practical approach for the personalized early screening and auxiliary diagnosis of the potential risk factors.

Application of resveratrol on oxidative stability of protein-based Antarctic krill oil high internal phase emulsion.

Antarctic krill oil (KO) is known for its poor oxidative stability, especially in emulsion systems. In this experiment, a complex of scallop water-soluble protein-resveratrol (SWPs-RES) was mixed with KO to create high internal phase emulsions (HIPEs) with varying RES ratios. The addition of RES led to noticeable conformational changes in SWPs, including fluorescence bursts, alterations in secondary structure, and modifications in binding motifs. The SWPs-RES complex (1:0.2) demonstrated the most effective free radical scavenging activities (HO: 38.61%, DPPH: 72.49%, ABTS: 85.66%), while the SWPs-RES complex (1:0.025) exhibited the highest emulsifying capacity. Furthermore, HIPEs containing the SWPs-RES complex (1:0.2) displayed improved rheological properties, physical stability, and enhanced oxidative stability against lipid oxidation during storage and simulated in vitro digestion. This study lays a scientific foundation for the utilization of scallop protein and Antarctic krill oil in the food industry.

Influence of lipid oxidation on the digestive efficiency of Antarctic krill oil: insights from a simulated gastrointestinal digestion model.

Lipid oxidation profoundly impacts its digestibility, a topic that has been predominantly investigated in triglyceride (TAG)-based dietary lipids. However, there is a dearth of similar research on lipids with diverse classes, such as Antarctic krill oil (AKO), which encompasses a spectrum of lipids including glycerides and phospholipids. This study aimed to elucidate the influence of lipid oxidation on the digestibility of AKO through a simulated gastrointestinal digestion (SGID) model. Post-SGID, AKO exhibited oxidative changes, evidenced by an escalation in peroxide value, conjugated diene value, thiobarbituric acid reactive substances and Schiff base formation. Concurrently, the digestibility of oxidized AKO was found to be inferior to that of fresh AKO, as indicated by a diminished hydrolysis degree of TAGs and phosphatidylcholine (PC), along with a reduced release of free fatty acids. Furthermore, co-digestion with tea polyphenol palmitate was observed to mitigate the oxidation of AKO and the digestion of PC during the SGID, while exerting no significant impact on TAG digestion. Notably, the emulsification capacity of oxidized AKO in a simulated intestinal fluid (without pancreatin and phospholipase A2) was also found to be inferior to that of its fresh counterpart. These findings suggest that lipid oxidation may adversely affect the emulsification capacity of AKO under simulated intestinal conditions, thereby leading to a decrement in digestibility.

The change rule of lipid oxidation and hydrolysis driven via water in Antarctic krill oil: Based on association colloid formation.

The residual water and amphiphilic compounds such as phospholipids in bulk oil can form reverse micelles, which affect oxidative stability. In this study, the Antarctic krill oil (AKO) samples with different water contents were subjected to accelerated storage. During storage, AKO exhibited oxidative changes, manifested as increased POV, TBARS values, and volatile compound levels but decreased PUFA percentages. Meanwhile, AKO underwent hydrolysis, evidenced by decreased PC, PE, and TG contents but increased FFA contents. Moreover, the degree of lipid oxidation and hydrolysis is dose-dependent with water added. Cryogenic scanning electron microscopy imaging and micelle size distribution measurement proved the presence of reverse micelle, and their size and interfacial area improved with increased water contents. Correlation analysis suggested that lipid oxidation and hydrolysis positively correlated with the size and interfacial area of reverse micelle. Therefore, it is speculated that the oil-water interface may be the site of lipid oxidation and hydrolysis.

Controlled release characteristics of alkyl gallates and gallic acid from ß-cyclodextrin inclusion complexes of alkyl gallates.

The freeze-drying approach was used to create inclusion complexes utilizing alkyl gallates and ß-cyclodextrin, namely dodecyl gallate, octyl gallate, butyl gallate, and ethyl gallate, which are exemplary examples of phenolic esters. The everted-rat-gut-sac model demonstrated that the inclusion complexes released alkyl gallates, which were subsequently hydrolyzed to generate free gallic acid, as evidenced by HPLC-UV analysis. Both gallic acid and short-chain alkyl gallates were capable of permeating the small intestinal membrane. The transport rate of gallic acid (or alkyl gallates) exhibited an initial rise followed by a drop when the carbon-chain lengths varied. The inclusion complex groups exhibited a superior sustained-release effect compared to the comparable alkyl gallates groups, thus possibly leading to higher bioavailability and stronger bioactivity. Moreover, altering the length of the carbon chain will allow for the effortless achievement of regulated release of phenolic compounds and short-chain phenolic esters from such ß-cyclodextrin inclusion complexes.

Plant Cell Wall Polysaccharide O-Acetyltransferases.

Plant cell walls are largely composed of polysaccharide polymers, including cellulose, hemicelluloses (xyloglucan, xylan, mannan, and mixed-linkage ß-1,3/1,4-glucan), and pectins. Among these cell wall polysaccharides, xyloglucan, xylan, mannan, and pectins are often O-acetylated, and polysaccharide O-acetylation plays important roles in cell wall assembly and disease resistance. Genetic and biochemical analyses have implicated the involvement of three groups of proteins in plant cell wall polysaccharide O-acetylation: trichome birefringence-like (TBL)/domain of unknown function 231 (DUF231), reduced wall acetylation (RWA), and altered xyloglucan 9 (AXY9). Although the exact roles of RWAs and AXY9 are yet to be identified, members of the TBL/DUF231 family have been found to be O-acetyltransferases responsible for the O-acetylation of xyloglucan, xylan, mannan, and pectins. Here, we provide a comprehensive overview of the occurrence of O-acetylated cell wall polysaccharides, the biochemical properties, structural features, and evolution of cell wall polysaccharide O-acetyltransferases, and the potential biotechnological applications of manipulations of cell wall polysaccharide acetylation. Further in-depth studies of the biochemical mechanisms of cell wall polysaccharide O-acetylation will not only enrich our understanding of cell wall biology, but also have important implications in engineering plants with increased disease resistance and reduced recalcitrance for biofuel production.

Elucidating the effects of precooked treatments on the quality attributes of red swamp crayfish (Procambarus clarkia): Insights from water boiling vs. microwaving.

Precooked treatments are essential in food processing, extending beyond mere sterilization to include the enhancement of nutritional value, flavor profile, and digestibility. This research scrutinizes the effects of water boiling and microwaving on red swamp crayfish, two distinct precooked methodologies. A comparative analytical framework has been employed to assess the efficacy of two precooked methods across a spectrum of quality indicators, including aerobic plate counts, texture, nutrient composition, volatile compound characterization, protein oxidation, and digestive properties. The findings revealed that both water boiling and microwaving effectively reduced bacterial counts to a safe level of 500 CFU/g. Microwave precooking facilitated a moderate oxidation of lipids in crayfish, preferentially liberating flavor compounds, thereby enhancing their sensory attributes. The boiling process imparted a pronounced denaturation to proteins, consequently augmenting the hardness of the crayfish. Notably, the enhanced digestibility of boiled crayfish proteins results from the denaturing action of boiling, promoting efficient protein digestion.

Identification of glycosyltransferases mediating 2-O-arabinopyranosyl and 2-O-galactosyl substitutions of glucuronosyl side chains of xylan.

Xylan is one of the major hemicelluloses in plant cell walls and its xylosyl backbone is often decorated at O-2 with glucuronic acid (GlcA) and/or methylglucuronic acid (MeGlcA) residues. The GlcA/MeGlcA side chains may be further substituted with 2-O-arabinopyranose (Arap) or 2-O-galactopyranose (Gal) residues in some plant species, but the enzymes responsible for these substitutions remain unknown. During our endeavor to investigate the enzymatic activities of Arabidopsis MUR3-clade members of the GT47 glycosyltransferase family, we found that one of them was able to transfer Arap from UDP-Arap onto O-2 of GlcA side chains of xylan, and thus it was named xylan 2-O-arabinopyranosyltransferase 1 (AtXAPT1). The function of AtXAPT1 was verified in planta by its T-DNA knockout mutation showing a loss of the Arap substitution on xylan GlcA side chains. Further biochemical characterization of XAPT close homologs from other plant species demonstrated that while the poplar ones had the same catalytic activity as AtXAPT1, those from Eucalyptus, lemon-scented gum, sea apple, 'Ohi'a lehua, duckweed and purple yam were capable of catalyzing both 2-O-Arap and 2-O-Gal substitutions of xylan GlcA side chains albeit with differential activities. Sequential reactions with XAPTs and glucuronoxylan methyltransferase 3 (GXM3) showed that XAPTs acted poorly on MeGlcA side chains, whereas GXM3 could efficiently methylate arabinosylated or galactosylated GlcA side chains of xylan. Furthermore, molecular docking and site-directed mutagenesis analyses of Eucalyptus XAPT1 revealed critical roles of several amino acid residues at the putative active site in its activity. Together, these findings establish that XAPTs residing in the MUR3 clade of family GT47 are responsible for 2-O-arabinopyranosylation and 2-O-galactosylation of GlcA side chains of xylan.

Mechanism of discoloration of Antarctic krill oil upon storage: A study based on model systems.

The reddish-orange color of Antarctic krill oil fades during storage, and the mechanism remains unclear. Model systems containing different combinations of astaxanthin (ASTA), phosphatidylethanolamine (PE), and tocopherol were subjected to accelerated storage. Among all groups containing ASTA, only the ones with added PE showed significant fading. Meanwhile, the specific UV-visible absorption (A470 and A495) showed a similar trend. Peroxide value and thiobarbituric acid reactive substances increased during storage, while ASTA and PE contents decreased. Correlation analysis suggested that oxidized PE promoted fading by accelerating the transformation of ASTA. PE content exceeded the critical micelle concentration (1µg/g) indicating the formation of reverse micelles. Molecular docking analysis indicated that PE also interacted with ASTA in an anchor-like manner. Therefore, it is speculated that amphiphilic ASTA is more readily distributed at the oil-water interface of reverse micelles and captured by oxidized PE, which facilitates oxidation transfer, leading to ASTA oxidation and color fading.

Comprehensive insights into the organoleptic characteristics attributes of "HuangYuXiang": Integration of volatilomics, sensomics, macrogenomics, lipidomics, and metabolomics.

HuangYuXiang (HYX) is a colorful and flavorful traditional cuisine in China, which development of organoleptic attributes is a complex process. Flavor sensory attributes was explored through volatilomics, sensomics, macrogenomics, lipidomics, and metabolomics in seven HYXs. Group B demonstrated the highest sensory scores. A total of 41 volatiles were detected, of which 7 were identified as key volatiles. Caulobacteraceae sp., Psychrobacter faecalis, Ralstonia pickettii, Carnobacterium divergens, and Psychrobacter cibarius were representative bacteria in HYXs. A total of 679 lipids (251 differential lipids) and 329 (113 differential metabolites) metabolites were identified. The differential compounds were the main contributors to flavor differences. L-homocitrulline, arg-ser, 4-aminobenzoic acid, arg-gly, sucrose, pyridoxine, D-cyclohexylglycine, PC 21:4/22:6, PC O-15:0/22:5, PC O-20:2/20:5, and FA 18:2 were heavily accumulated under the microbial action, which in turn promoted the formation of aroma and taste substances. The results of this study provide a theoretical basis for the standardized processing of high-quality HYX.

Effect of ultra-high pressure heat-assisted technology combined with L-cysteine on the color of ready-to-eat shrimp during storage.

This study used ultra-high pressure processing (HPP) heat-assisted technology combined with L-cysteine (L-cys) to process ready-to-eat (RTE) shrimp. Subsequently, the effects of physical field and chemical modifications on the color of RTE shrimp were studied. The results showed that the RTE shrimp treated with HPP-Heat-L-cys showed better performance in terms of brightness value (65.25) and astaxanthin (AST) content (0.71 µg/g) during storage, maintaining the original color of RTE shrimp effectively. In addition, it was observed that the application of HPP-Heat-L-cys significantly delayed phenol oxidation, lipid oxidation, and Maillard reaction compared with traditional HPP or heat treatments. Specifically, the total phenolic content of RTE shrimp treated with HPP-Heat-L-cys was higher than that of other samples, but the TBARS and browning index were lower. Furthermore, HPP-Heat-L-cys could delay the production of dark products (such as 2-methylanthraquinone, p-benzoquinone, lipofuscin and melanin), ultimately safeguarding the color stability of RTE shrimp during storage.

Effect of non-enzymatic browning on oysters during hot air drying process: Color and chemical changes and insights into mechanisms.

Hot air drying (HAD) is an extensive method used on oysters and it causes the most intuitive change, a color change. However, the mechanism of color change remains unclear. This study showed that oysters underwent browning during the HAD process. The colorimetric parameter L* decreased while a* and b* increased, all of which were well described by the first-order color kinetic model. Mechanistically, the HDA process induced the oxidative browning of phenols and the generation of Maillard reaction products (5-hydroxymethylfurfural and hydrophilic pyrrole). Meanwhile, the HAD process caused lipid oxidation, leading to the reduction of phosphatidylethanolamine and the generation of reactive carbonyl compounds (aldehydes and α-dicarbonyl compounds). Moreover, the accumulation of hydrophobic pyrroles, a lipid-induced Maillard-like reaction product, was observed. These results suggest that, in addition to phenolic oxidation, sugar- and amino acid-mediated non-enzymatic browning reactions, lipid-mediated Maillard-like reactions play important roles in oyster darkening during the HAD process.

Controlled dual release of phenol compounds from phospholipid complexes of short-chain lipophenols.

Ethanol evaporation method was applied to synthesize phospholipid complexes from phosphatidylcholine (PC) and short-chain alkyl gallates (A-GAs, a typical representative of lipophenols) including butyl-, propyl- and ethyl gallates. 1H NMR, UV and FTIR showed that A-GAs were interacted with PC through weak physical interaction. Through the analysis of concentrations of A-GAs and gallic acid (GA) by an everted rat gut sac model coupled with HPLC-UV detection, phospholipid complexes were found to gradually release A-GAs. These liberated A-GAs were further hydrolyzed by intestinal lipases to release GA. Both of GA and A-GAs could cross intestinal membrane. Especially, the transmembrane A-GAs could also be hydrolyzed to produce GA. Undoubtedly, the dual release of phenol compounds from phospholipid complexes of short-chain lipophenols will be effective to extend the in vivo residence period of phenol compounds. More importantly, such behavior is easily adjusted by changing the acyl chain lengths of lipophenols in phospholipid complexes.

Enhancing vitamin D3 bioaccessibility: Unveiling hydrophobic interactions in soybean protein isolate and vitamin D3 binding via an infant in vitro digestion model.

In the domain of infant nutrition, optimizing the absorption of crucial nutrients such as vitamin D3 (VD3) is paramount. This study harnessed dynamic-high-pressure microfluidization (DHPM) on soybean protein isolate (SPI) to engineer SPI-VD3 nanoparticles for fortifying yogurt. Characterized by notable binding affinity (Ka = 0.166 × 105 L·mol-1) at 80 MPa and significant surface hydrophobicity (H0 = 3494), these nanoparticles demonstrated promising attributes through molecular simulations. During simulated infant digestion, the 80 MPa DHPM-treated nanoparticles showcased an impressive 74.4% VD3 bioaccessibility, delineating the pivotal roles of hydrophobicity, bioaccessibility, and micellization dynamics. Noteworthy was their traversal through the gastrointestinal tract, illuminating bile salts' crucial function in facilitating VD3 re-encapsulation, thereby mitigating crystallization and augmenting absorption. Moreover, DHPM treatment imparted enhancements in nanoparticle integrity and hydrophobic properties, consequently amplifying VD3 bioavailability. This investigation underscores the potential of SPI-VD3 nanoparticles in bolstering VD3 absorption, thereby furnishing invaluable insights for tailored infant nutrition formulations.

The formation and conversion of characteristic aroma profiles and key harmful substances in different high-temperature processing of hairtail (Trichiurus Haumela).

The balance regulation between characteristic aroma and hazards in high-temperature processed fish is a hot spot. This study was aimed to explore the interactive relationship between the nutritional value, microstructures, aroma, and harmful substances of hairtail under different frying methods including traditional frying (TF), air frying (AF), and vacuum frying (VF) via chemical pattern recognition. The results indicated that VF-prepared hairtail could form a crunchy mouthfeel and retain the highest content of protein (645.53 mg/g) and the lowest content of fat (242.03 mg/g). Vacuum frying reduced lipid oxidation in hairtail, resulting in the POV reaching 0.02 mg/g, significantly lower than that of TF (0.05 mg/g) and AF (0.21 mg/g), and TBARS reached 0.83 mg/g, significantly lower than that of AF (1.96 mg/g) (P < 0.05), respectively. Notable variations were observedin the aroma profileof hairtail preparedfrom different frying methods. Vacuum frying of hairtail resulted in higher levels of pyrazines and alcohols, whereas traditional frying and air frying were associated with the formation of aldehydes and ketones, respectively. Air frying was not a healthy way to cook hairtail which produced the highest concentration of harmful substances (up to 190.63 ng/g), significantly higher than VF (5.72 ng/g) and TF (52.78 ng/g) (P < 0.05), especially norharman (122.57 ng/g), significantly higher than VF (4.50 ng/g) and TF (32.63 ng/g) (P < 0.05). Norharman and acrylamide were the key harmful substances in hairtail treated with traditional frying. The vacuum frying method was an excellent alternative for deep-fried hairtail as a snack food with fewer harmful substances and a fine aroma, providing a theoretic guidance for preparing healthy hairtail food with high nutrition and superior sensory attraction.

ß-cyclodextrin inclusion complexes with short-chain phenolipids: An effective formulation for the dual sustained-release of phenolic compounds.

The ß-cyclodextrin and short-chain alkyl gallates (A-GAs), which are representative of phenolipids, such as butyl, propyl, ethyl, and methyl gallates, were chosen to form inclusion complexes by the use of the freeze-drying process. In the everted rat gut sac model, HPLC-UV analysis demonstrated that the released A-GAs from inclusion complexes were degraded to yield free gallic acid (GA) (sustained-release function 1). The small intestine membrane may be crossed by both the GA and the A-GAs. A-GAs may also undergo hydrolysis to provide GA (sustained-release function 2) following transmembrane transfer. Clearly, a helpful technique for the dual sustained-release of phenolic compounds is to produce ß-cyclodextrin inclusion complexes with short-chain phenolipids. This will increase the bioactivities of phenolic compounds and prolong their in vivo residence length. Moreover, changing the carbon-chain length of these ß-cyclodextrin inclusion complexes would readily modify the dual sustained-release behavior of the phenolic compounds. Thus, our work effectively established a theoretical foundation for the use of ß-cyclodextrin inclusion complexes containing short-chain phenolipids as new source of functional food components to provide the body with phenolic compounds more efficiently.

A rice GT61 glycosyltransferase possesses dual activities mediating 2-O-xylosyl and 2-O-arabinosyl substitutions of xylan.

MAIN CONCLUSION: A member of the rice GT61 clade B is capable of transferring both 2-O-xylosyl and 2-O-arabinosyl residues onto xylan and another member specifically catalyses addition of 2-O-xylosyl residue onto xylan. Grass xylan is substituted predominantly with 3-O-arabinofuranose (Araf) as well as with some minor side chains, such as 2-O-Araf and 2-O-(methyl)glucuronic acid [(Me)GlcA]. 3-O-Arabinosylation of grass xylan has been shown to be catalysed by grass-expanded clade A members of the glycosyltransferase family 61. However, glycosyltransferases mediating 2-O-arabinosylation of grass xylan remain elusive. Here, we performed biochemical studies of two rice GT61 clade B members and found that one of them was capable of transferring both xylosyl (Xyl) and Araf residues from UDP-Xyl and UDP-Araf, respectively, onto xylooligomer acceptors, whereas the other specifically catalysed Xyl transfer onto xylooligomers, indicating that the former is a xylan xylosyl/arabinosyl transferase (named OsXXAT1 herein) and the latter is a xylan xylosyltransferase (named OsXYXT2). Structural analysis of the OsXXAT1- and OsXYXT2-catalysed reaction products revealed that the Xyl and Araf residues were transferred onto O-2 positions of xylooligomers. Furthermore, we demonstrated that OsXXAT1 and OsXYXT2 were able to substitute acetylated xylooligomers, but only OsXXAT1 could xylosylate GlcA-substituted xylooligomers. OsXXAT1 and OsXYXT2 were predicted to adopt a GT-B fold structure and molecular docking revealed candidate amino acid residues at the predicted active site involved in binding of the nucleotide sugar donor and the xylohexaose acceptor substrates. Together, our results establish that OsXXAT1 is a xylan 2-O-xylosyl/2-O-arabinosyl transferase and OsXYXT2 is a xylan 2-O-xylosyltransferase, which expands our knowledge of roles of the GT61 family in grass xylan synthesis.

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.