VOC data-driven evaluation of vehicle cabin odor: from ANN to CNN-BiLSTM.

Emissions of volatile organic compounds (VOCs) in vehicles represent a significant problem, causing unpleasant odors. To mitigate VOCs and odors in vehicles, it is critical to choose interior parts with low odor and VOC emissions. However, prevailing odor evaluation methods are subjective, costly, and potentially harmful to the health of evaluators. In this study, we analyzed 139 automotive interior parts and 92 vehicles, establishing a cost-effective, data-driven method for odor evaluation. The contents of benzene, toluene, ethylbenzene, xylene, styrene, formaldehyde, acetaldehyde, acrolein, and total volatile organic compounds (TVOC) were detected by thermal desorption gas chromatography-mass spectrometry (TD-GC/MS) and high-performance liquid chromatography with an ultraviolet detector (HPLC-UV). Professional odor evaluators assessed the odors, identifying intensity levels from 2.0 to 4.5 in interior parts and 2.5 to 3.5 in whole vehicles. Leveraging this data, we applied four supervised learning algorithms to develop predictive models for the odor intensity of both interior parts and entire vehicles. During model training, we implemented early stopping techniques for the artificial neural network (ANN) and convolutional neural network-bidirectional long short-term memory (CNN-BiLSTM) models, while optimizing the support vector machine (SVM) and extreme gradient boosting (XGBoost) models using the GridSearch algorithm. The evaluation results reveal that the CNN-BiLSTM model performs the best, achieving an average accuracy of 89% for unknown samples within an odor intensity level of 0.5. The root mean square error (RMSE) is 0.24, and the mean absolute error (MAE) is 0.08. The model also underwent a sevenfold cross-validation, achieving an accuracy of 83.43%. Additionally, we employed SHapley Additive exPlanations (SHAP) for the interpretative analysis of the model, which confirmed the consistency of each VOC's odor contribution with human olfactory rules. By predicting odors based on VOCs through supervised learning, this study reduces the costs and enhances the efficiency and applicability of odor assessment across various vehicle interiors.

Development and validation of an LC-MS/MS method for quantifying NAD+ and related metabolites in mice sciatic nerves and its application to a nerve injury animal model.

Recent studies highlight the pivotal roles of Nicotinamide adenine dinucleotide (NAD+) and its metabolites in aging and neurodegeneration. Accurate quantification of NAD+ and its metabolite levels in cells or tissues is crucial for advancing biochemical research and interventions targeting aging and neurodegenerative diseases. This study presents an accurate, precise, and rapid LC-MS/MS method using a surrogate matrix to quantify endogenous substances NAD+, nicotinamide mononucleotide (NMN), nicotinamide (NAM), adenosine diphosphate ribose (ADPR), and cyclic adenosine diphosphate ribose (cADPR) concentrations in mice sciatic nerves. Considering the properties of the phosphate groups in the analytes, the column and mobile phase were systematically optimized. These five polar analytes exhibited excellent analytical performance and baseline separation within 5 min on an Atlantis Premier BEH C18 AX column, with methylene phosphonic acid as a mobile phase additive. Enhanced sensitivity addressed the challenges posed by the small sample size of mice sciatic nerve and low NMN and cADPR detection. The method was fully validated, with linear correlation coefficients exceeding 0.992, precision (%relative standard deviation, RSD) values within 8.8%, and accuracy values between 92.2% and 107.3%, suggesting good reproducibility. Analytical recoveries in spiked and diluted matrix ranged from 87.8% to 104.7%, indicating the suitability of water as a surrogate matrix. Application of the method to quantify NAD+ and its metabolite levels in normal and injured mice sciatic nerve identified cADPR as a sensitive biomarker in the nerve injury model. This method is anticipated to deepen our understanding of the connections between NAD+ and its metabolites in health and disease, potentially improving diagnoses of various neurological disorders and aiding drug development for aging and neurodegenerative diseases.

Smart colorimetric indicator films prepared from chitosan and polyvinyl alcohol with high mechanical strength and hydrophobic properties for monitoring shrimp freshness.

This work aimed to develop and characterize a colorimetric indicator films based on chitosan (CS), polyvinyl alcohol (PVA), and shikonin (SKN) from radix Lithospermi by casting method. The prepared films can serve as smart packaging for monitoring shrimp freshness which having excellent antimicrobial and antioxidant activity. The shikonin containing films have better hydrophobicity, barrier properties, and tensile strength. The release kinetics analysis shows that the loading amount causes a prolonged release of SKN from the prepared films. Increasing SKN in the CS/PVA film from 1 wt% to 2 wt% improved antibacterial effect for 24 h. Additionally, pH-sensitive color shifts from reddish (pH 2) to purple-bluish (pH 13) were visually seen in shikonin based solutions as well as films. The CS/PVA/SKN film detected shrimp deterioration at three temperatures (25, -20, and 4 °C) through color change. This study introduces a favorable approach for smart packaging in the food industry using multifunctional films.

Accurate prediction of Kp,uu,brain based on experimental measurement of Kp,brain and computed physicochemical properties of candidate compounds in CNS drug discovery.

A mathematical equation model was developed by building the relationship between the fu,b/fu,p ratio and the computed physicochemical properties of candidate compounds, thereby predicting Kp,uu,brain based on a single experimentally measured Kp,brain value. A total of 256 compounds and 36 marketed published drugs including acidic, basic, neutral, zwitterionic, CNS-penetrant, and non-CNS penetrant compounds with diverse structures and physicochemical properties were involved in this study. A strong correlation was demonstrated between the fu,b/fu,p ratio and physicochemical parameters (CLogP and ionized fraction). The model showed good performance in both internal and external validations. The percentages of compounds with Kp,uu,brain predictions within 2-fold variability were 80.0 %-83.3 %, and more than 90 % were within a 3-fold variability. Meanwhile, "black box" QSAR models constructed by machine learning approaches for predicting fu,b/fu,p ratio based on the chemical descriptors are also presented, and the ANN model displayed the highest accuracy with an RMSE value of 0.27 and 86.7 % of the test set drugs fell within a 2-fold window of linear regression. These models demonstrated strong predictive power and could be helpful tools for evaluating the Kp,uu,brain by a single measurement parameter of Kp,brain during lead optimization for CNS penetration evaluation and ranking CNS drug candidate molecules in the early stages of CNS drug discovery.

A LC-MS/MS method for the simultaneous quantitative determination of aldosterone, its precursor 18-hydroxycorticosterone and its metabolite tetrahydroaldosterone in human urine.

Aldosterone (ALD), its precursor 18-hydroxycorticosterone (18-OHB) and its metabolite tetrahydroaldosterone (TH-ALD) are important biomarkers for the diagnosis of primary aldosteronism (PA). Liquid chromatography-tandem mass spectrometry (LC-MS/MS) is increasingly utilized in the detection of small molecules of hormones because it has advantages in terms of specificity and sensitivity. The objective of this study is to develop a new LC-MS/MS method for the simultaneous quantification of ALD (free), 18-OHB, and TH-ALD in human urine and attempt to diagnose primary aldosteronism using different indicators. The urine samples were treated with a solid-phase extraction pretreatment technique and the three analytes were separated on a reversed-phase column and detected on a triple quadrupole mass spectrometer. The established method was validated according to CLSI C62-A standard guidelines. The calibration ranges from 25 pg/mL to 5000 pg/mL for aldosterone (free), 18-hydroxycorticosterone and tetrahydroaldosterone, and the lower limit of quantification for these three analytes was 25 pg/mL. The matrix effects and recoveries of these three analytes ranged from 85.1 % to 115 % and from 86.3 % to 114 %, respectively. The intra-day and inter-day precision ranged from 1.29 % to 6.78 % and from 1.77 % to 8.64 %, respectively. The performance of the method met the requirements of the guidelines. 40 clinical urine samples including 22 PA patients and 18 non-PA patients were detected, and the ROC curves of three diagnostic indicators were established. The area under the curve (AUC) of ALD (free) is the biggest, so ALD (free) was the best compound to be used as a diagnostic indicator in this study. When the cut-off point was taken as 141 ng/24-h, the sensitivity was 72.7 % and the specificity was 88.9 %. We developed and validated an LC-MS/MS method for the simultaneous quantification of ALD (free), 18-OHB and TH-ALD in human urine. Our study provides a reference for the use of new biomarkers for the diagnosis of primary aldosteronism.

Anti-bacterial films developed by incorporating shikonin extracted from radix lithospermi and nano-ZnO into chitosan/polyvinyl alcohol for visual monitoring of shrimp freshness.

In recent years, the utilization of smart colorimetric packaging films for monitoring food freshness has garnered significant concentration. However, their limited tensile strength, hydrophobicity, antioxidant, and antibacterial properties have been substantial barriers to widespread adoption. In this study, we harnessed the potential of biodegradable materials, specifically chitosan/polyvinyl alcohol, alongside shikonin extracted from Radix Lithospermi and ZnO nanoparticles, to create a novel colorimetric sensing film. This film boasts an impressive tensile strength of 82.36 ± 2.13 MPa, enhanced hydrophobic characteristics (exemplified by a final contact angle of 99.81°), and outstanding antioxidant and antibacterial properties. It is designed for real-time monitoring of shrimp freshness. Additionally, we verified the effectiveness of this sensing film in detecting shrimp freshness across varying temperature conditions, namely 25 °C and 4 °C was validated through the measurement of total volatile basic nitrogen (TVB-N). Visual inspection unequivocally revealed a transition in color from dark red to purple-light blue and finally to dark bluish providing a clear indication of shrimp spoilage, which demonstrated a strong correlation with the TVB-N content in shrimp measured through standard laboratory procedures. The colorimetric sensing film developed in this study holds great promise for creating smart labels with exceptional antioxidant and antibacterial properties, tailored for visual freshness monitoring of shrimp.

Selective extraction of phospholipids from human milk using glass fabric modified with zirconium-based metal organic framework.

Phospholipids (PLs) are important and complex trace lipids in milk, which have positive effects on the infants' nervous and immune system development. Herein, a new method for selective extraction of PLs using glass fabric @ MOF-808 was proposed. Based on Lewis acid-base interaction, MOF-808 containing abundant Zr-OH groups was selected as the adsorption body, and glass fabric was used as a substrate to make the adsorbent easy to remove and reuse. The influencing factors such as loading solution, extraction time, eluent and elution time were further investigated. The adsorbent showed high adsorption capacity (3.31-6.54 mg/g for PLs) and good reusability (reused at least five times). The method showed low detection limits (1.61 µg/L - 10.24 µg/L) and quantification limits (5.24 µg/L-51.21 µg/L) for eight classes of PLs. The analysis of PLs in human milk at different lactation stages by ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry could obtain up to 206 PLs, indicating that the method has extremely high extraction and anti-interference capabilities. This work is the first time to introduce MOF materials to selectively extract PLs and use glass fabric as a substrate for MOF-808, which has the advantages of easy recovery and high sensitivity. It provides technical support for the discovery of more PL species and has potential applications in phospholipidomics.

The occurrence and probabilistic risk assessment of 3-MCPDEs and GEs in infant formulas from Chinese market employing Monte Carlo simulation technique.

3-monochloropropane-1,2-diol esters (3-MCPDEs) and glycidyl esters (GEs) are food contaminants and have arisen continuous attention due to their toxicity, especially towards infants. Current risk assessment of these contaminants was mostly employing deterministic approaches, lacking quantitative characterization of the likelihood, incidence, or severity of the risks involved. Herein, 3-MCPDE and GE levels in 46 representative infant formulas (IFs) from Chinese market were determined by GC-MS/MS. Then, combining the occurrence data and consumption data from China National Food Consumption Survey, the Monte Carlo simulation-based probabilistic model for risk assessment of 3-MCPDEs and GEs in IFs from Chinese market was established. The results showed that all P90 (90th percentiles) hazard quotient values were below 1, demonstrating 3-MCPDEs didn't pose health risks to most populations aged 0-36 months old. However, for 0-12 months old groups, P10 (10th percentiles) margin of exposure values were all below 25000, indicating GEs may pose potential risks to 10% of this group. Uncertainty analysis revealed that the probabilistic model had considered uncertainties of model input and distribution, and realized refined assessment. This study is the first report on probabilistic assessment of 3-MCPDEs and GEs in IFs, which also provided references for the formulation of related regulatory limits in China.

High-throughput screening of LogD by using a sample pooling approach based on the traditional shake flask method.

A new approach for screening LogD is presented. The method is based on the shake flask method combined with rapid generic LC-MS/MS bioanalysis by using a sample pooling approach that enables high-throughput screening of LogD or LogP in the drug discovery stage. The method is evaluated by a comparison of measured LogD between single and pooled compounds for a test set of structurally diverse compounds with a wide range of LogD values (from -0.04 to 6.01). Test compounds include 10 commercially available drug standards along with 27 new chemical entities. A good correlation (RMSE = 0.21, R2 = 0.9879) of LogD between the single and pooled compounds was obtained, suggesting that at least 37 compounds can be simultaneously measured with acceptable accuracy. The sample pooling method significantly reduced the number of bioanalysis samples as compared to the single compound measurement by the conventional shake flask method. The impact of DMSO content on LogD measurement was also investigated and the result demonstrated that at least 0.5% DMSO was tolerated in this method. The current new development will facilitate the drug discovery process by more rapidly assessing the LogD or LogP of drug candidates.

Emission factors and emission inventory of volatile organic compounds (VOCs) from hair products application in hair salons in Beijing through measurement.

Hair products application in hair salons is a potential VOCs emission source. 139 representative hair salons were investigated and 88 hair products were sampled to establish VOC emission factors and emission inventory. VOC emission factors were 6.75 g/kg for shampoo, 43.55 g/kg for hair mask, 27.62 g/kg for hair oil, 52.44 g/kg for hair dye, 32.01 g/kg for perm cream, 54.08 g/kg for elastin, 156.40 g/kg for hair styling gel, 78.88 g/kg for hair clay, 70.25 g/kg for hair wax, and 447.88 g/kg for hair styling spray. VOC emissions from hair products application in hair salons in Beijing had increased from 362.77 t in 2011 to 393.40 t in 2020. Hair styling spray, hair dye, perm cream and hair mask were the four largest contributors to total emissions, together accounting for 93.68 %. The high VOC emissions and emission intensity mainly located in six central urban districts. The per capita VOC emissions were 0.018 kg VOCs/person/year in 2020. Projection indicates it can reduce VOC emissions by 9.72 % by 2030 compared with that in 2020 if the VOC content limit standard of hair products will be implemented, otherwise, VOC emissions keep raising, urgently needing VOC control measures in hair products application.

Study of the evolution of 3-MCPDEs and GEs in the infant formula production chain employing a modified indirect method based on magnetic solid phase extraction.

Herein, a modified indirect method was established for the determination of 3-monochloropropane-1,2-diol esters (3-MCPDEs) and glycidyl esters (GEs), employing magnetic solid phase extraction by boronic acid-functionalized magnetic nanoparticles to replace the traditional clean-up procedure. Compared with routine methods, it has been proved to be more sensitive with limits of detection in the range of 0.02-1.5 µg/kg and less susceptible to contamination of phenylboronic acid derivatives and fatty acid methyl esters. The proposed method was applied to analyze 42 samples covering the entire infant formula (IF) production chain. Results revealed that homogenization process contributed 79-91 % of the total growth of the contaminants due to the vegetable oil addition, while the following evaporation and spray-drying processes contributed 9-21 % of the total growth owing to involved heat treatment. The GE levels in final IF products exceeded the maximum level set by EU regulation 2020/1322, indicating quality safety concerns in the production chain.

Boron-doped titania for separation and purification of lactoferrin in dairy products.

Lactoferrin (LF), a natural iron regulating glycoprotein, exists in animal milk and plays multiple beneficial roles. Bovine LF is obtained by separation and purification from cow's milk, and has been added as a food additive to functional foods and infant formula now. Therefore, accurate analysis of LF in these foods is very important, but there are challenges such as poor selective extraction and separation efficiency. In this work, considering the cis-diol in LF, boron-doped titania (B-doped TiO2) material was prepared for selectively enrich LF from dairy products. In order to increase the saturation capacity of extracted LF, the amount of boron for doping was optimized, and maximum binding capacity of 63.9 mg g-1 was achieved when the atomic ratio of B to Ti was 1.65 with improved affinity in terms of KD value. In addition, the primary parameters affecting extraction efficiency such as extraction time, extraction pH, desorption time, and desorption solution were also optimized. The method of dispersive solid phase extraction based on B-doped TiO2 combined with ultra-high performance liquid chromatography-ultraviolet detection (UHPLC-UV) was developed and validated. The material greatly reduced the cost of sample pretreatment and the method also was applied to detect the LF in different dairy products such as liquid milk, fermented milk, and infant formula. This method could be used for routine analysis, separation and purification of LF.

Molecular imprinting of glycoproteins: From preparation to cancer theranostics.

Glycoprotein imprinted polymers have rapidly grown as excellent receptors for cancer targeting, diagnostics, inhibition, and nanomedicines as they specifically target glycans and glycosites overexpressed in various tumors. Compared to natural antibodies, they are easy to synthesize, stable, and cost-efficient. Currently, no study specifically discusses glycoproteins imprinting strategies for cancer theranostics. In this review, firstly we explored various factors involved in designing and synthesis of glycoprotein imprinted materials, including, the characteristics and choice of monomers for imprinting, types of templates and their interactions involved, and the imprinting methods. Secondly, the integration of these MIPs with different probes that have been applied for in vitro and in vivo targeting for cancer diagnostics including biosensing and bioimaging, and image-guided therapeutic applications as nanomedicines. These Glycoprotein imprinted polymers have been found to specifically target the glycoprotein biomarkers and glycosylated cell receptors overexpressed in different cancers and have been reported as excellent diagnostic tools. As nanomedicines, they have been potentially employed in various modes of cancer therapy such as targeted drug delivery, photodynamic therapy, photothermal therapy, and nanoMIPs themselves as therapeutics for locally killing tumor cells. Although the research is still in its early stages and no real-world clinical trials on humans have been conducted, nanoMIPs have a promising future in this field. We believe these findings will pave the way for MIPs in advanced diagnostics, antibody treatment, and immunotherapy as future nanomedicine for real-world cancer theranostics.

Efficient ofloxacin degradation via photo-Fenton process over eco-friendly MIL-88A(Fe): Performance, degradation pathways, intermediate library establishment and toxicity evaluation.

The high-throughput production of the eco-friendly MIL-88A(Fe) was achieved under mild reaction conditions with normal pressure and temperature. The as-prepared MIL-88A(Fe) exhibited efficient photo-Fenton catalytic ofloxacin (OFL) degradation upon visible light irradiation with good stability and reusability. The OFL (20.0 mg/L) was completely degraded within 50 min under visible light with the aid of MIL-88A(Fe) (0.25 g/L) and H2O2 (1.0 mL/L) in aqueous solution (pH = 7.0). The hydroxyl radicals (·OH) are the main active species during the photo-Fenton oxidation process. Meanwhile, the degradation intermediates and the corresponding degradation pathways were identified and proposed with the aid of both ultra-high performance liquid chromatography tandem quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS) and density functional theory (DFT) calculations. Finally, the degradation product library was firstly established to identify intermediate transformation products (TPs) with their variation of concentration, and their corresponding toxicologic activities were assessed via Toxtree and T.E.S.T software as well. Finally, the MIL-88A is efficient and stable with four cycles' catalysis operations, demonstrating good potential for water treatment.

Analysis of the evolution of potential and free furfural compounds in the production chain of infant formula and risk assessment.

Furfural compounds are produced during infant formula production when heat treatment is involved. In this study, a robust method was established for determining potential and free furfural compounds (furfural, 5-methyl-2-furfural, 2-acetylfuran and 5-hydroxymethyl-2-furfural) using a modified QuEChERS technique coupled with GC-MS/MS. Further, 36 samples of two batches, covering the whole infant formula production chain were analyzed by the method to investigate how furfurals evolved during process. Then risk assessment was conducted using the Toxtree and T.E.S.T. software and evaluated by hazard quotient. Results showed the contents of bound and free 5-hydroxymethyl-2-furfural demonstrated largest increase during spray-drying (6-11 times) and homogenization stages (12-33 times), respectively. As the sum up of bound and free 5-hydroxymethyl-2-furfural, potential 5-hydroxymethyl-2-furfural was found can cause safety risks in the production chain due to the high hazard quotient value (3.11), indicating it should be controlled in homogenization and spray-drying stages.

Traceability of VOCs in tire inner liner by chromatography-mass spectrometry.

Many parts of the vehicle cabin generate volatile organic compounds (VOCs), and some are hazardous and/or odorous to humans. In this study, VOCs in the inner liner of automobile spare tire, including raw rubbers and resins, were detected by gas chromatography-mass spectrometry (GC-MS) coupled with an extracting method of static headspace sampling (SHS). The results demonstrated that the sources of VOCs can be traced back to raw rubbers and resins: alkylphenol resins can release a large amount of 2,4,4-trimethyl-1-pentene and 2,2,4,6,6-pentamethyl-3-heptene; chlorobutyl rubber (CIIR) contained 3-methyl-pentane, and methyl-cyclopentane, and these VOCs are odorous. When alkylphenol resin and natural rubber (NR) with low VOCs were used to replace the corresponding resin and NR in the initial formulation, the total volatile organic compounds (TVOCs) in the inner liner could be reduced. We expected that the information gained from this work could provide a basic reference for the manufacture of environmental-friendly tire products.

Unravelling the role of surface modification in the dermocompatibility of silver nanoparticles in vitro and in vivo.

A clearer picture of interactions between differently coated silver nanoparticles (AgNPs) and biological interfaces that are confronted with by the dermal exposure route is of utmost importance for the risk assessment of various AgNPs-based formulations utilized in the medical and dermocosmetic fields. This work sought to understand how surface modification of AgNPs, especially those produced by green synthesis strategy, affects the surface chemistry and dermocompatibility. Phytosynthetized AgNPs diverse in bio-reducing/capping agents i.e. chlorogenic acid, glycyrrhizic acid and gallic acid, were prepared by a bioinspired green approach and characterized in terms of size, shape, crystal phase, surface charge, structure and antioxidant activity. Chemically synthetized AgNPs stabilized by trisodium citrate or polyvinylpyrrolidone were also analyzed for comparison. The biological test results illustrate that varying coating material for AgNP stabilization results in differential toxicity against dermal microbes and HaCaT keratinocytes in vitro and affects dermal absorption through intact/compromised skin in vivo. Among all test samples, the citrate-stabilized AgNPs displayed the maximum cytotoxicity and dermal absorption. It is also of interest to note that the phytosynthetized AgNPs with chlorogenic acid exhibited superior antioxidant activity, attenuated cytotoxicity and minimal skin deposition, while those modified with glycyrrhizic acid demonstrated a preferentially antibacterial activity against the pathogenic (Escherichia coli and Staphylococcus aureus) over the beneficial strains (Staphylococcus epidermidis) inhabiting human skin. Furthermore, percutaneous absorption of AgNPs into live epidermis was observed on all 7-13 nm sized AgNPs, irrespective of surface coating, with more pronounced skin deposition of silver species occurring for the chemically-synthetized AgNPs within compromised skin. Given all these results, it is concluded that surface modification with particular phytochemicals may render AgNPs with enhanced dermocompatibility or antimicrobial activity. This study provides a basis for risk assessments of phytosynthetized AgNPs in consumer products and suggests the possibility of tailoring AgNPs applicability via green chemistry approach.

Development of a high-throughput method for the comprehensive lipid analysis in milk using ultra-high performance supercritical fluid chromatography combined with quadrupole time-of-flight mass spectrometry.

Milk lipids are one of the most complex materials in nature and are associated with many physiological functions, hence it is important to comprehensively characterize lipids profiles to evaluate the nutritional value of milk. A quick method was developed by ultra-high performance supercritical fluid chromatography coupled to electrospray ionization quadrupole time-of-flight mass spectrometry (UHPSFC-ESI-QTOF-MS) to analyze the non-polar and polar lipids profiles of cow, goat, buffalo, human milk, and infant formulas in 7 min. All chromatographic conditions were carefully optimized and their effect on the chromatographic behavior of lipid classes and species was discussed. Under optimized conditions, 12 lipid classes (triacylglycerols, diacylglycerols, monoglyceride, fatty acids, phosphatidylcholine, phosphatidylethanolamine, phosphatidylinositol, phosphatidylserine, phosphatidylglycerol, sphingomyelin, lyso-phosphatidylcholine, and lyso-phosphatidylethanolamine) were separated and each class was further separated in single analysis to facilitate the identification. 250 lipid species in real samples were characterized and quantified. This result demonstrates the applicability of the UHPSFC-ESI-QTOF-MS method in the high-throughput and comprehensive lipid analysis of milk, and will hopefully help to provide nutritionists with the lipid distribution in different types of milk, as well as help in the design of more suitable infant formula for babies.

Flexible and hierarchical metal-organic framework composite as solid-phase media for facile affinity-tip fabrication to selectively enrich glycopeptides and phosphopeptides.

Micro-tip-based solid-phase microextraction is considered as one of the green and powerful analytical sample preparation techniques, but its efficiency is severely hampered by some basic issues such as tedious fabrication, instability of sorbent bed, and blocking of the tip, especially for biological samples due to low permeability. These issues are tackled by introducing a flexible and hierarchical substrate in the microtip, having good mechanical strength and specific functionality to capture the desired biomolecules. Considering the well-ordered and flexible structure of melamine foam, it was used as a substrate and for hydrophilic interaction chromatography (HILIC). Metal-organic framework, due to its excellent characteristics, was grafted on its surface anchored by self-assembling polydopamine. The resulting material was characterized and packed in the tip by just pressing the material in the conical structure of the tip. This affinity tip established good and tunable permeability and was used to selectively enrich glycopeptides as well as phosphopeptides. The affinity tip demonstrated excellent performance to enrich glycopeptides and phosphopeptides with a low limit of detection up to 0.5 fmol µL-1 from tryptic digests of horseradish peroxidase and ß-Casein, respectively, and was stable up to 5 rounds of enrichment. Moreover, this affinity-tip also exhibited high selectivity up to up to 1:1000 (HRP digest to BSA digest) for glycopeptides and 1:200 (ß-Casein digest to BSA digest) for phosphopeptides and demonstrated several other fascinating characteristics such as; excellent size exclusion effect for the omission of large-sized proteins, modest backpressure, reproducibility, reusability, smooth enrichment, and successfully applied to a human saliva sample.

Investigation of alterations in phospholipids during the production chain of infant formulas via HILIC-QTOF-MS and multivariate data analysis.

Phospholipids play a key role in infant nutrition and cognitive function. In this study, hydrophilic interaction liquid chromatography coupled to quadrupole time-of-flight mass spectrometry method was firstly developed to analyze the composition of phospholipids. Then we characterized and quantified phospholipids extracted from raw, pasteurized, homogenized, and spray-dried milk to investigate the effect of the technological process on the composition of the phospholipids. Results indicate that the composition of the phospholipids underwent minor changes after pasteurization, while the concentration of phospholipids was significantly affected by the spray-drying process, especially phosphatidylethanolamine and phosphatidylinositol. Multivariate data analysis further verified the results and indicated that phospholipids containing polyunsaturated fatty acids had undergone significant changes during the production chain, especially in spray-drying. This work reveals the changes of phospholipids composition during the production chain of infant formulas and serve as a reference for the subsequent optimization of infant formulas to meet nutritional need of infants.