Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize
Targeted, suspect and non-targeted screening by high-resolution mass spectrometry (HRMS) is developing rapidly. In this study, a qualitative screening method was established using HPLC-HRMS on data dependent acquisition for the analysis of mycotoxins in maize. To ensure the sensitivity and applicabi...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-04-01
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| Series: | Food Chemistry: X |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590157525003141 |
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| author | Yan Gao Mengyu Feng Xiuqin Li Yan Zhang Jinglei Hu Kangcong Li Jianhua Duan Qinghe Zhang |
| author_facet | Yan Gao Mengyu Feng Xiuqin Li Yan Zhang Jinglei Hu Kangcong Li Jianhua Duan Qinghe Zhang |
| author_sort | Yan Gao |
| collection | DOAJ |
| description | Targeted, suspect and non-targeted screening by high-resolution mass spectrometry (HRMS) is developing rapidly. In this study, a qualitative screening method was established using HPLC-HRMS on data dependent acquisition for the analysis of mycotoxins in maize. To ensure the sensitivity and applicability of the method, 41 mycotoxin standards were applied for method optimization. A quantitative structure-retention relationships (QSRR) model was developed for retention time prediction and projection using machine learning, providing supplementary evidence for molecule annotation. The predicted errors were all below 0.5 min, contributing to improve the confidence level of suspect and non-targeted screening for mycotoxins. Thresholds affecting the accuracy of screening results were also investigated systematically. Performance metrics including Accuracy, F1 score, Matthew's correlation coefficient (MCC) were introduced to evaluate the qualitative screening method. The developed method was applied in the qualitative screening of collected maize samples, where 11 mycotoxins were screened at high confidence level. |
| format | Article |
| id | doaj-art-b3b5703859db4a5e8bb9f854e133eca3 |
| institution | DOAJ |
| issn | 2590-1575 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Food Chemistry: X |
| spelling | doaj-art-b3b5703859db4a5e8bb9f854e133eca32025-08-20T03:09:57ZengElsevierFood Chemistry: X2590-15752025-04-012710246710.1016/j.fochx.2025.102467Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maizeYan Gao0Mengyu Feng1Xiuqin Li2Yan Zhang3Jinglei Hu4Kangcong Li5Jianhua Duan6Qinghe Zhang7Division of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, China; Key Laboratory of Chemical Metrology and Applications on Nutrition and Health, State Administration for Market Regulation, Beijing 100029, ChinaDivision of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, ChinaDivision of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, China; Key Laboratory of Chemical Metrology and Applications on Nutrition and Health, State Administration for Market Regulation, Beijing 100029, China; Corresponding authors at: Division of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, China.Division of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, ChinaDivision of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, ChinaDivision of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, ChinaKey Laboratory of Cattle and Sheep Milk and Meat Products Risk Control and Key Technology, State Administration for Market Regulation, Hohhot 010110, ChinaDivision of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, China; Key Laboratory of Chemical Metrology and Applications on Nutrition and Health, State Administration for Market Regulation, Beijing 100029, China; Corresponding authors at: Division of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, China.Targeted, suspect and non-targeted screening by high-resolution mass spectrometry (HRMS) is developing rapidly. In this study, a qualitative screening method was established using HPLC-HRMS on data dependent acquisition for the analysis of mycotoxins in maize. To ensure the sensitivity and applicability of the method, 41 mycotoxin standards were applied for method optimization. A quantitative structure-retention relationships (QSRR) model was developed for retention time prediction and projection using machine learning, providing supplementary evidence for molecule annotation. The predicted errors were all below 0.5 min, contributing to improve the confidence level of suspect and non-targeted screening for mycotoxins. Thresholds affecting the accuracy of screening results were also investigated systematically. Performance metrics including Accuracy, F1 score, Matthew's correlation coefficient (MCC) were introduced to evaluate the qualitative screening method. The developed method was applied in the qualitative screening of collected maize samples, where 11 mycotoxins were screened at high confidence level.http://www.sciencedirect.com/science/article/pii/S2590157525003141Qualitative screeningHigh-resolution mass spectrometryConfidence levelRetention time predictionMycotoxinsMaize |
| spellingShingle | Yan Gao Mengyu Feng Xiuqin Li Yan Zhang Jinglei Hu Kangcong Li Jianhua Duan Qinghe Zhang Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize Food Chemistry: X Qualitative screening High-resolution mass spectrometry Confidence level Retention time prediction Mycotoxins Maize |
| title | Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize |
| title_full | Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize |
| title_fullStr | Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize |
| title_full_unstemmed | Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize |
| title_short | Strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry: A case study of mycotoxins in maize |
| title_sort | strategy to improve the confidence level of qualitative screening by high resolution mass spectrometry a case study of mycotoxins in maize |
| topic | Qualitative screening High-resolution mass spectrometry Confidence level Retention time prediction Mycotoxins Maize |
| url | http://www.sciencedirect.com/science/article/pii/S2590157525003141 |
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