Journal of Food Composition and Analysis最新文献

英文中文

Traceability and identification technology for Gastrodia elata Bl. based on mineral elements

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-08 DOI: 10.1016/j.jfca.2025.107329

Yongdi LUO , Mengtao WANG , Shuang WANG , Su XU , Zhanbin LI , Guangcan TAO , Hongbo YANG

Gastrodia elata Bl., a traditional edible and medicinal plant, has gained increasing attention for its nutritional value and geographic origin, which are closely linked to its quality. This study aimed to evaluate the geographic origin of G. elata by analyzing its mineral element composition in combination with chemometric techniques. A total of 35 samples from three distinct regions were analyzed using ICP-MS to quantify 16 mineral elements, including essential nutrients (e.g., Ca, Fe, Mg) and trace elements. Principal component analysis, traditional discriminant analysis, orthogonal partial least squares discriminant analysis, Fisher discriminant analysis, and a multi-layer perceptron model were employed to classify the samples based on their geographic origin, achieving high accuracy. The results revealed distinct regional patterns in the mineral element profiles, with elements such as Ca, Fe, and Mg playing significant roles in differentiation. These findings highlight the potential of mineral element profiling as a robust tool for authenticating the geographic origin of G. elata. Furthermore, this approach provides a scientific basis for quality control and market regulation, ensuring the safety and nutritional consistency of G. elata as a functional food product. This study contributes to the growing field of geographic traceability and supports the standardization and quality assurance of G. elata in the food industry.

{"title":"Traceability and identification technology for Gastrodia elata Bl. based on mineral elements","authors":"Yongdi LUO , Mengtao WANG , Shuang WANG , Su XU , Zhanbin LI , Guangcan TAO , Hongbo YANG","doi":"10.1016/j.jfca.2025.107329","DOIUrl":"10.1016/j.jfca.2025.107329","url":null,"abstract":"<div><div><em>Gastrodia elata</em> Bl., a traditional edible and medicinal plant, has gained increasing attention for its nutritional value and geographic origin, which are closely linked to its quality. This study aimed to evaluate the geographic origin of <em>G. elata</em> by analyzing its mineral element composition in combination with chemometric techniques. A total of 35 samples from three distinct regions were analyzed using ICP-MS to quantify 16 mineral elements, including essential nutrients (e.g., Ca, Fe, Mg) and trace elements. Principal component analysis, traditional discriminant analysis, orthogonal partial least squares discriminant analysis, Fisher discriminant analysis, and a multi-layer perceptron model were employed to classify the samples based on their geographic origin, achieving high accuracy. The results revealed distinct regional patterns in the mineral element profiles, with elements such as Ca, Fe, and Mg playing significant roles in differentiation. These findings highlight the potential of mineral element profiling as a robust tool for authenticating the geographic origin of <em>G. elata</em>. Furthermore, this approach provides a scientific basis for quality control and market regulation, ensuring the safety and nutritional consistency of <em>G. elata</em> as a functional food product. This study contributes to the growing field of geographic traceability and supports the standardization and quality assurance of <em>G. elata</em> in the food industry.</div></div>","PeriodicalId":15867,"journal":{"name":"Journal of Food Composition and Analysis","volume":"141 ","pages":"Article 107329"},"PeriodicalIF":4.0,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High-throughput fluorescent aptasensor for rapid detection of Aflatoxin B1 based on magnetic separation and RCA-ThT

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-08 DOI: 10.1016/j.jfca.2025.107346

Tengfei Yu , Zhiguang Suo , Hailin Shen , Xingyuan Niu , Jianwei Yuan , Min Wei , Huali Jin

Aflatoxin B1 (AFB1) is a mycotoxin with high carcinogenic potential that can contaminate a wide range of agricultural products, posing a chronic risk to human health. Therefore, the development of rapid and high-throughput AFB1 detection methods is crucial for safeguarding food safety and human health. A high-throughput fluorescent aptasensor based on magnetic beads (MBs) attached to the aptamer (Apt) and rolling circle amplification (RCA) technology conjugated to thioflavin T (ThT) was developed for the detection of AFB1. Using the encoded circular DNA template for the RCA reaction, long single-stranded DNA containing a large number of G-quadruplexes sequences was obtained. A significant enhancement of ThT fluorescence intensity is achieved through the intercalation of a large amount of ThT into G-quadruplexes, which substantially improves the sensitivity of the aptasensor. In addition, the aptasensor uses ThT as a label-free fluorescent signal probe, which saves preparation cost, and achieves high-throughput magnetic separation and rapid detection with the help of a 96-well plate and microplate reader. The limit of detection (LOD) reached 0.02 ng/mL in the conventional fluorescence detection mode and 0.01 ng/mL in the microplate reader mode of detection, and the real samples were spiked in both modes with recoveries ranging from 95.19 % to 110.72 % and 96.35–104.48 %.

{"title":"High-throughput fluorescent aptasensor for rapid detection of Aflatoxin B1 based on magnetic separation and RCA-ThT","authors":"Tengfei Yu , Zhiguang Suo , Hailin Shen , Xingyuan Niu , Jianwei Yuan , Min Wei , Huali Jin","doi":"10.1016/j.jfca.2025.107346","DOIUrl":"10.1016/j.jfca.2025.107346","url":null,"abstract":"<div><div>Aflatoxin B1 (AFB1) is a mycotoxin with high carcinogenic potential that can contaminate a wide range of agricultural products, posing a chronic risk to human health. Therefore, the development of rapid and high-throughput AFB1 detection methods is crucial for safeguarding food safety and human health. A high-throughput fluorescent aptasensor based on magnetic beads (MBs) attached to the aptamer (Apt) and rolling circle amplification (RCA) technology conjugated to thioflavin T (ThT) was developed for the detection of AFB1. Using the encoded circular DNA template for the RCA reaction, long single-stranded DNA containing a large number of G-quadruplexes sequences was obtained. A significant enhancement of ThT fluorescence intensity is achieved through the intercalation of a large amount of ThT into G-quadruplexes, which substantially improves the sensitivity of the aptasensor. In addition, the aptasensor uses ThT as a label-free fluorescent signal probe, which saves preparation cost, and achieves high-throughput magnetic separation and rapid detection with the help of a 96-well plate and microplate reader. The limit of detection (LOD) reached 0.02 ng/mL in the conventional fluorescence detection mode and 0.01 ng/mL in the microplate reader mode of detection, and the real samples were spiked in both modes with recoveries ranging from 95.19 % to 110.72 % and 96.35–104.48 %.</div></div>","PeriodicalId":15867,"journal":{"name":"Journal of Food Composition and Analysis","volume":"141 ","pages":"Article 107346"},"PeriodicalIF":4.0,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nutritional constituents of rice velvet shrimp, Metapenaeopsis andamanensis (Decapoda:Penaeidae) off southeastern Arabian sea, India 印度东南阿拉伯海米绒虾的营养成分

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-08 DOI: 10.1016/j.jfca.2025.107344

Aghana Muralidharan , Rekha Devi Chakraborty , Kajal Chakraborty , Shubhajit Dhara

Metapenaeopsis andamanensis, the deep-sea penaeid shrimp is a significant crustacean resource and substantially contributes to the Indian fishery and marine economy. This study investigates the nutrient composition of M. andamanensis, focusing on comparative differences between males, immature females, and mature females, along the southeastern Arabian sea. Seventeen amino acids were identified, including essential amino acids (EAA) and non-essential amino acids (NEAA). Lysine (1.98–2.56 g100g⁻¹) was the most abundant EAA, while glutamic acid dominated the NEAAs. Immature females had the highest EAA content (8.46 g100g⁻¹). Lipid varied significantly, with mature females showing the highest level (0.57 %). Additionally, higher concentration of polyunsaturated fatty acids (PUFA) were observed in mature females, particularly eicosapentaenoic acid (3.31–15.30 %) and docosahexaenoic acid (7.94–14.99 %). Mineral analysis indicated significant differences in calcium and phosphorous. The higher combined Ca and P value in M. andamanensis supports bone health and metabolic functions in humans. These findings reveal the nutritional variations in M. andamanensis and their implications for dietary and ecological studies. Overall, M. andamanensis is a valuable source of proteins, long-chain PUFAs, and limiting elements, contributing to its potential as a nutritious food item. The findings highlight the importance of intrinsic and extrinsic factors in influencing its nutrient composition.

{"title":"Nutritional constituents of rice velvet shrimp, Metapenaeopsis andamanensis (Decapoda:Penaeidae) off southeastern Arabian sea, India","authors":"Aghana Muralidharan , Rekha Devi Chakraborty , Kajal Chakraborty , Shubhajit Dhara","doi":"10.1016/j.jfca.2025.107344","DOIUrl":"10.1016/j.jfca.2025.107344","url":null,"abstract":"<div><div><em>Metapenaeopsis andamanensis</em>, the deep-sea penaeid shrimp is a significant crustacean resource and substantially contributes to the Indian fishery and marine economy. This study investigates the nutrient composition of <em>M. andamanensis</em>, focusing on comparative differences between males, immature females, and mature females, along the southeastern Arabian sea. Seventeen amino acids were identified, including essential amino acids (EAA) and non-essential amino acids (NEAA). Lysine (1.98–2.56 g100g<sup>−1</sup>) was the most abundant EAA, while glutamic acid dominated the NEAAs. Immature females had the highest EAA content (8.46 g100g<sup>−1</sup>). Lipid varied significantly, with mature females showing the highest level (0.57 %). Additionally, higher concentration of polyunsaturated fatty acids (PUFA) were observed in mature females, particularly eicosapentaenoic acid (3.31–15.30 %) and docosahexaenoic acid (7.94–14.99 %). Mineral analysis indicated significant differences in calcium and phosphorous. The higher combined Ca and P value in <em>M. andamanensis</em> supports bone health and metabolic functions in humans. These findings reveal the nutritional variations in <em>M. andamanensis</em> and their implications for dietary and ecological studies. Overall, <em>M. andamanensis</em> is a valuable source of proteins, long-chain PUFAs, and limiting elements, contributing to its potential as a nutritious food item. The findings highlight the importance of intrinsic and extrinsic factors in influencing its nutrient composition.</div></div>","PeriodicalId":15867,"journal":{"name":"Journal of Food Composition and Analysis","volume":"141 ","pages":"Article 107344"},"PeriodicalIF":4.0,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Determination of microelements profile in fruits from the Solomon Islands

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-08 DOI: 10.1016/j.jfca.2025.107284

Wilson Maeaba , Poonam Singh , Surendra Prasad

The present study has evaluated the profile of the microelements as an indicator of fruit quality and sources for minerals. The microelements contents were determined in the tropical fruits from the Solomon Islands, using atomic absorption spectrophotometer. The highest contents of Cu (1.38 ± 0.19 mg/100 g), Zn (2.17 ± 0.12 mg/100 g), Fe (2.86 ± 0.12 mg/100 g) and Co (0.0046 ± 0.0001 mg/100 g) were in cutnut while kondali and golden apple had the highest contents of Mn (2.08 ± 0.04 mg/100 g) and Ni (0.048 ± 0.002 mg/100 g), respectively. Fe was dominant while Co contents were the least in most fruits. The fruits covering of the recommended daily allowance (RDA) and adequate intake (AI) showed Cu as the highest RDA contributor followed by Mn, Co, Zn, Fe and Ni. The studied fruits have demonstrated the highest covering of RDA/AI for children, followed by adolescents and adults. Most fruits had microelements below RDA/AI amounts but classified as ‘sources’ above 15 % RDA and ‘rich sources’ above 30 % RDA which revealed most fruits in 100 g portion as sources or rich sources of microelements for children but not for adolescents and adults due to their higher dietary requirements.

{"title":"Determination of microelements profile in fruits from the Solomon Islands","authors":"Wilson Maeaba , Poonam Singh , Surendra Prasad","doi":"10.1016/j.jfca.2025.107284","DOIUrl":"10.1016/j.jfca.2025.107284","url":null,"abstract":"<div><div>The present study has evaluated the profile of the microelements as an indicator of fruit quality and sources for minerals. The microelements contents were determined in the tropical fruits from the Solomon Islands, using atomic absorption spectrophotometer. The highest contents of Cu (1.38 ± 0.19 mg/100 g), Zn (2.17 ± 0.12 mg/100 g), Fe (2.86 ± 0.12 mg/100 g) and Co (0.0046 ± 0.0001 mg/100 g) were in cutnut while kondali and golden apple had the highest contents of Mn (2.08 ± 0.04 mg/100 g) and Ni (0.048 ± 0.002 mg/100 g), respectively. Fe was dominant while Co contents were the least in most fruits. The fruits covering of the recommended daily allowance (RDA) and adequate intake (AI) showed Cu as the highest RDA contributor followed by Mn, Co, Zn, Fe and Ni. The studied fruits have demonstrated the highest covering of RDA/AI for children, followed by adolescents and adults. Most fruits had microelements below RDA/AI amounts but classified as ‘sources’ above 15 % RDA and ‘rich sources’ above 30 % RDA which revealed most fruits in 100 g portion as sources or rich sources of microelements for children but not for adolescents and adults due to their higher dietary requirements.</div></div>","PeriodicalId":15867,"journal":{"name":"Journal of Food Composition and Analysis","volume":"141 ","pages":"Article 107284"},"PeriodicalIF":4.0,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Uptake and leaching of toxic heterocyclic UDMH transformation products in water-plant system

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-08 DOI: 10.1016/j.jfca.2025.107345

Anastasia E. Karnaeva, Aleksey L. Milyushkin, Daniil I. Yarykin

Unsymmetrical dimethylhydrazine (UDMH) is a widely used propellant that spontaneously forms a large number of various products when spilled into the environment. A model solution was prepared containing 12 selected nitrogen-containing heterocycles and acyclic compounds. These are referred to in the literature as UDMH transformation products or assumed UDMH transformation products. The study used Brassica napus (oilseed rape) and Medicago polymorpha (burr medic) as test plants for seed germination and plant growth experiments. It was found that plants exhibited a 7–10 times higher uptake rate for 1,2,4-triazole, imidazole, and substituted imidazoles when compared to other selected compounds. It was shown that 1,2,4-triazole not only accumulated in plant tissues, but was the only compound to remain at the same concentrations after transferring plants to a clean medium for 2 weeks. Given that burr medic is a forage crop and oilseed rape is used as an oilseed crop, it is possible for a substance like triazole to reach humans through the food chain. Thus, the analysis of plant material in combination with the analysis of natural water and soil could provide a very powerful tool for detecting the alleged use of UDMH or chemicals containing substances similar to the UDMH transformation products.

{"title":"Uptake and leaching of toxic heterocyclic UDMH transformation products in water-plant system","authors":"Anastasia E. Karnaeva, Aleksey L. Milyushkin, Daniil I. Yarykin","doi":"10.1016/j.jfca.2025.107345","DOIUrl":"10.1016/j.jfca.2025.107345","url":null,"abstract":"<div><div>Unsymmetrical dimethylhydrazine (UDMH) is a widely used propellant that spontaneously forms a large number of various products when spilled into the environment. A model solution was prepared containing 12 selected nitrogen-containing heterocycles and acyclic compounds. These are referred to in the literature as UDMH transformation products or assumed UDMH transformation products. The study used <em>Brassica napus</em> (oilseed rape) and <em>Medicago polymorpha</em> (burr medic) as test plants for seed germination and plant growth experiments. It was found that plants exhibited a 7–10 times higher uptake rate for 1,2,4-triazole, imidazole, and substituted imidazoles when compared to other selected compounds. It was shown that 1,2,4-triazole not only accumulated in plant tissues, but was the only compound to remain at the same concentrations after transferring plants to a clean medium for 2 weeks. Given that burr medic is a forage crop and oilseed rape is used as an oilseed crop, it is possible for a substance like triazole to reach humans through the food chain. Thus, the analysis of plant material in combination with the analysis of natural water and soil could provide a very powerful tool for detecting the alleged use of UDMH or chemicals containing substances similar to the UDMH transformation products.</div></div>","PeriodicalId":15867,"journal":{"name":"Journal of Food Composition and Analysis","volume":"141 ","pages":"Article 107345"},"PeriodicalIF":4.0,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Morpho-nutritional diversity for biofortification traits to enhance fruit quality in pomegranate (Punica granatum L.)

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-08 DOI: 10.1016/j.jfca.2025.107343

Pinky Raigond , P. Roopa Sowjanya , Amarja K. More , Siddharth Dagadu Zodage , Nikhil Santosh Gawade , Shilpa Parashuram , Namrata A. Giri , Prakash G. Patil , K. Dhinesh Babu , Rajiv A. Marathe

In the present study, a comprehensive approach to analyze twenty-five pomegranate accessions (indigenous and introduced exotic types) for both morphological and nutritional traits was used, aiming at biofortification to tackle agricultural and nutritional challenges. Significant variability was reported among the evaluated accessions for acidity (0.32–2.69), total soluble solids (9.8–17.2 °Brix), ascorbic acid (12.5–19.2 mg/100 mL), monomeric anthocyanin (0.7–46.9 mg/100 mL), reducing sugars (1.1–32.3 g/100 mL), total soluble sugar (3.6–22.9 g/100 mL), total phenols (697–3854 mg/L), iron (25–193 mg/kg), zinc (10–36 mg/kg), calcium (12–25 mg/100 g), and potassium (564–1093 mg/100 g). Promising multi-trait donors, i.e. Solapur Anardana, Yercaud HRS, IC-24685 and Mukteshwar for improving acidity, ascorbic acid, total sugar, reducing sugars, total phenols, total soluble solids, Fe, Zn, Cu, Ca, Mg, K and P were identified on the basis of heat map clustering. SSR markers further identified genetically distinct parental combinations with high (Solapur Anardana, Borekaunk and Utkal) and low (Bhagawa, Super Bhagawa and Solapur Lal) acidity types for targeted breeding. This research is significant for trait-specific breeding aimed at developing biofortified pomegranate varieties with enhanced nutritional content. Pomegranate biofortification will lead to agricultural resilience and better market opportunities for both fresh consumption and processed products. The findings emphasize the need for further evaluation of additional germplasm to refine breeding strategies for developing nutrient-rich pomegranates.

{"title":"Morpho-nutritional diversity for biofortification traits to enhance fruit quality in pomegranate (Punica granatum L.)","authors":"Pinky Raigond , P. Roopa Sowjanya , Amarja K. More , Siddharth Dagadu Zodage , Nikhil Santosh Gawade , Shilpa Parashuram , Namrata A. Giri , Prakash G. Patil , K. Dhinesh Babu , Rajiv A. Marathe","doi":"10.1016/j.jfca.2025.107343","DOIUrl":"10.1016/j.jfca.2025.107343","url":null,"abstract":"<div><div>In the present study, a comprehensive approach to analyze twenty-five pomegranate accessions (indigenous and introduced exotic types) for both morphological and nutritional traits was used, aiming at biofortification to tackle agricultural and nutritional challenges. Significant variability was reported among the evaluated accessions for acidity (0.32–2.69), total soluble solids (9.8–17.2 °Brix), ascorbic acid (12.5–19.2 mg/100 mL), monomeric anthocyanin (0.7–46.9 mg/100 mL), reducing sugars (1.1–32.3 g/100 mL), total soluble sugar (3.6–22.9 g/100 mL), total phenols (697–3854 mg/L), iron (25–193 mg/kg), zinc (10–36 mg/kg), calcium (12–25 mg/100 g), and potassium (564–1093 mg/100 g). Promising multi-trait donors, <em>i.e.</em> Solapur Anardana, Yercaud HRS, IC-24685 and Mukteshwar for improving acidity, ascorbic acid, total sugar, reducing sugars, total phenols, total soluble solids, Fe, Zn, Cu, Ca, Mg, K and P were identified on the basis of heat map clustering. SSR markers further identified genetically distinct parental combinations with high (Solapur Anardana, Borekaunk and Utkal) and low (Bhagawa, Super Bhagawa and Solapur Lal) acidity types for targeted breeding. This research is significant for trait-specific breeding aimed at developing biofortified pomegranate varieties with enhanced nutritional content. Pomegranate biofortification will lead to agricultural resilience and better market opportunities for both fresh consumption and processed products. The findings emphasize the need for further evaluation of additional germplasm to refine breeding strategies for developing nutrient-rich pomegranates.</div></div>","PeriodicalId":15867,"journal":{"name":"Journal of Food Composition and Analysis","volume":"141 ","pages":"Article 107343"},"PeriodicalIF":4.0,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387601","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploration of the flavor mechanism of novel umami peptides from lager beer: HPLC-Q-TOF-MS combined with flavor perception, molecular docking and molecular dynamics simulation

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-07 DOI: 10.1016/j.jfca.2025.107338

He Huang , Yiyuan Chen , Jiaxin Hong , Xin Yuan , Wenjing Tian , Dongrui Zhao , Baoguo Sun , Jinyuan Sun , Jihong Wu , Mingquan Huang , Xiaotao Sun

This study aimed to identify novel umami peptides in lager beer and elucidated the mechanisms of umami perception. HPLC-Q-TOF-MS identified the peptides in lager beer. Subsequently, a total of 9 novel umami peptides were identified through umami activity prediction and molecular docking, namely DVVF, EAAGL, TEALA, HDVDFH, LGLDGF, LPEGAF, VDAMVH, TEYSPGP, and LVLPGELAK. Flavor perception analysis indicated that all 9 peptides exhibited umami perception, with umami recognition thresholds ranging from 0.179 to 0.449 mmol/L, where LVLPGELAK had the lowest threshold and the strongest expression of umami. Moreover, molecular docking and molecular dynamics simulations confirmed that all 9 peptides could form stable complexes with umami receptor T1R1/T1R3, while also verifying the relatively stronger umami perception intensity of DVVF, HDVDFH, LPEGAF, TEYSPGP, and LVLPGELAK. These findings provided new insights into the expression of umami flavor in lager beer and offered profound theoretical guidance for understanding umami mechanisms.

{"title":"Exploration of the flavor mechanism of novel umami peptides from lager beer: HPLC-Q-TOF-MS combined with flavor perception, molecular docking and molecular dynamics simulation","authors":"He Huang , Yiyuan Chen , Jiaxin Hong , Xin Yuan , Wenjing Tian , Dongrui Zhao , Baoguo Sun , Jinyuan Sun , Jihong Wu , Mingquan Huang , Xiaotao Sun","doi":"10.1016/j.jfca.2025.107338","DOIUrl":"10.1016/j.jfca.2025.107338","url":null,"abstract":"<div><div>This study aimed to identify novel umami peptides in lager beer and elucidated the mechanisms of umami perception. HPLC-Q-TOF-MS identified the peptides in lager beer. Subsequently, a total of 9 novel umami peptides were identified through umami activity prediction and molecular docking, namely DVVF, EAAGL, TEALA, HDVDFH, LGLDGF, LPEGAF, VDAMVH, TEYSPGP, and LVLPGELAK. Flavor perception analysis indicated that all 9 peptides exhibited umami perception, with umami recognition thresholds ranging from 0.179 to 0.449 mmol/L, where LVLPGELAK had the lowest threshold and the strongest expression of umami. Moreover, molecular docking and molecular dynamics simulations confirmed that all 9 peptides could form stable complexes with umami receptor T1R1/T1R3, while also verifying the relatively stronger umami perception intensity of DVVF, HDVDFH, LPEGAF, TEYSPGP, and LVLPGELAK. These findings provided new insights into the expression of umami flavor in lager beer and offered profound theoretical guidance for understanding umami mechanisms.</div></div>","PeriodicalId":15867,"journal":{"name":"Journal of Food Composition and Analysis","volume":"141 ","pages":"Article 107338"},"PeriodicalIF":4.0,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of amino acid profiles in GABA tea from the 'Colchida' cultivar: Production and analytical method optimization using HPTLC and HPLC-DAD

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-07 DOI: 10.1016/j.jfca.2025.107341

Alina Araslanova , Elena Bessonova , Natalia Platonova , Liudmila Kartsova

GABA tea is a relatively new type of tea produced through fermentation in an oxygen-free environment, which leads to increased levels of γ-aminobutyric acid (GABA). This study represents the first investigation into the development of GABA tea production technology using Russian raw materials, specifically the 'Colchida' cultivar, known for its high yield and exceptional quality. Various anaerobic conditions were applied to produce GABA tea samples, and a key focus of the research was to monitor the content of GABA and other amino acids (AAs) at different stages of the tea processing. A novel, sensitive HPTLC method using microcrystalline cellulose plates was developed for profiling AAs and quickly assessing GABA levels in tea products. Additionally, an HPLC-DAD method with pre-column derivatization using dansyl chloride was optimized and validated for the quantitative determination of AAs in GABA tea. Both HPLC and HPTLC methods yielded comparable results. Based on the findings, optimal conditions for further refinement of the GABA tea production process were identified. Elevated levels of other amino acids, particularly alanine and theanine, were also observed. The developed analytical methods are effective for routine AA analysis in tea products and hold promise for further optimization of GABA tea production technology.

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引用次数: 0

Simultaneous determination of PAHs and pesticides in milk based on improved QuEChERS combined with GC-MS/MS

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-07 DOI: 10.1016/j.jfca.2025.107336

Jingyin Qin , Kaixuan Tong , Qiaoying Chang , Yujie Xie , Xingqiang Wu , Chunlin Fan , Hongyi Zhang , Zhihong Shi , Hui Chen

A simultaneous detection technique for 16 polycyclic aromatic hydrocarbons (PAHs) and 133 pesticides in milk was developed using QuEChERS combined with GC-MS/MS. The samples were extracted and salted with 1 % acetic acid acetonitrile, and the optimum amount of clean-up sorbent was optimized by Box-Behnken design. The targets were separated on an HP-5MS column (30 m×0.25 mm×0.25 μm), detected in multiple reaction monitoring (MRM) modes, and quantified by external standard method with a matrix-matched standard curve. The results showed that the 149 targets showed good linearity (R²>0.997) in the corresponding ranges, and the limits of detection (LOD) and limits of quantification (LOQ) were in the ranges of 0.003–1.67 μg/kg and 0.01–5 μg/kg, respectively. The average recoveries ranged from 72.40 % to 118.49 % at three spiked levels of 1, 2, and 10 times LOQ, and the relative standard deviations (RSDs) of Intra-RSD and Inter-RSD were 0.12∼15.09 % and 0.07∼16.04 %, respectively. The method is easy and quick to operate, with high sensitivity, good recovery, and precision, which can help to identify potential sources of contamination in the environment and provide a quick and easy method for the regulation of milk.

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引用次数: 0

Validation, measurement uncertainty, and application of HPLC and LC-MS/MS analysis methods for determining organic acids in processed food products

IF 4 2区农林科学 Q2 CHEMISTRY, APPLIED

Journal of Food Composition and Analysis

Pub Date : 2025-02-06 DOI: 10.1016/j.jfca.2025.107335

Min-A. Kim , Do-Yeon Kim , Choong-In Yun , Young-Jun Kim

Organic acids are water-soluble organic compounds that exhibit acidity and are primarily used in the form of food additives to regulate acidity in food products. Among them, tartaric acid, for instance, has shown toxicity in its DL-form, and an acceptable daily intake (ADI) of 240 mg/kg·bw/day has been established for this form. L-(+)-tartaric acid can be converted to the DL-form in food. This study aims to develop and apply a high-performance liquid chromatography (HPLC-DAD) method using a C18 column to quantitatively analyze tartaric acid, malic acid, lactic acid, acetic acid, citric acid, succinic acid, and fumaric acid as food additives. The mobile phase consisted of water with 0.1 % phosphoric acid and methanol, with a flow rate of 1.0 mL/min and a column temperature of 40°C. The calibration curve (0.05–200 mg/L) demonstrated excellent linearity (r² > 0.999). The limit of detection ranged from 0.06 to 1.53 mg/kg, and the limit of quantification ranged from 0.19 to 4.63 mg/kg. The method achieved high accuracy (85.1–100.8 %) and precision (0.62–4.87 %RSD), with measurement uncertainty estimated. Additionally, LC-MS/MS was used for qualitative analysis and cross verification. This technique effectively assesses organic acids across various food concentrations, enabling efficient monitoring and addressing potential health risks associated with these compounds.

{"title":"Validation, measurement uncertainty, and application of HPLC and LC-MS/MS analysis methods for determining organic acids in processed food products","authors":"Min-A. Kim , Do-Yeon Kim , Choong-In Yun , Young-Jun Kim","doi":"10.1016/j.jfca.2025.107335","DOIUrl":"10.1016/j.jfca.2025.107335","url":null,"abstract":"<div><div>Organic acids are water-soluble organic compounds that exhibit acidity and are primarily used in the form of food additives to regulate acidity in food products. Among them, tartaric acid, for instance, has shown toxicity in its DL-form, and an acceptable daily intake (ADI) of 240 mg/kg·bw/day has been established for this form. L-(+)-tartaric acid can be converted to the DL-form in food. This study aims to develop and apply a high-performance liquid chromatography (HPLC-DAD) method using a C18 column to quantitatively analyze tartaric acid, malic acid, lactic acid, acetic acid, citric acid, succinic acid, and fumaric acid as food additives. The mobile phase consisted of water with 0.1 % phosphoric acid and methanol, with a flow rate of 1.0 mL/min and a column temperature of 40°C. The calibration curve (0.05–200 mg/L) demonstrated excellent linearity (r<sup>2</sup> > 0.999). The limit of detection ranged from 0.06 to 1.53 mg/kg, and the limit of quantification ranged from 0.19 to 4.63 mg/kg. The method achieved high accuracy (85.1–100.8 %) and precision (0.62–4.87 %RSD), with measurement uncertainty estimated. Additionally, LC-MS/MS was used for qualitative analysis and cross verification. This technique effectively assesses organic acids across various food concentrations, enabling efficient monitoring and addressing potential health risks associated with these compounds.</div></div>","PeriodicalId":15867,"journal":{"name":"Journal of Food Composition and Analysis","volume":"141 ","pages":"Article 107335"},"PeriodicalIF":4.0,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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