Academic Journal
Liquid chromatographic retention time prediction models to secure and improve the feature annotation process in high-resolution mass spectrometry
| العنوان: | Liquid chromatographic retention time prediction models to secure and improve the feature annotation process in high-resolution mass spectrometry |
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| المؤلفون: | Parinet, Julien, Makni, Yassine, Diallo, Thierno, Guérin, Thierry |
| المساهمون: | Laboratoire de sécurité des aliments de Maisons-Alfort (LSAl), Agence nationale de sécurité sanitaire de l'alimentation, de l'environnement et du travail (ANSES), Direction de la Stratégie et des Programmes (DSP), ANR-19-CE21-0002,AlimOmic,Traquer les Pesticides Présents dans l'Alimentation par l'Emploi de la Spectrométrie de Masse Haute Résolution : approche ciblée et non-ciblée(2019) |
| المصدر: | ISSN: 0039-9140 ; Talanta ; https://hal.science/hal-04498679 ; Talanta, 2024, 267, pp.125214. ⟨10.1016/j.talanta.2023.125214⟩. |
| بيانات النشر: | HAL CCSD Elsevier |
| سنة النشر: | 2024 |
| المجموعة: | Anses: HAL (Agence nationale de sécurité sanitaire de l’alimentation, de l’environnement et du travail) |
| مصطلحات موضوعية: | QSRR, Pesticides, Annotation, Methodology, LC-HRMS, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI], [CHIM.ANAL]Chemical Sciences/Analytical chemistry |
| الوصف: | International audience ; The development of quantitative structure-retention relationship (QSRR) models has, until recently, required an adequate selection of molecular descriptors necessarily obtained based on a known chemical structure. However, these complex descriptors are not always available nor calculable when the high-resolution mass spectrometry (HRMS) annotation process is underway. Depending on the level of annotation, many structures or even various molecular formulas could be candidates. To secure and improve the annotation process and to save time, a QSRR model (using only 0D molecular descriptors) to predict retention times in reverse-phase liquid chromatography (RPLC) based on the molecular formula was developed, and a general QSRR annotation-based methodology was also proposed. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/pmid/37734288; hal-04498679; https://hal.science/hal-04498679; PUBMED: 37734288 |
| DOI: | 10.1016/j.talanta.2023.125214 |
| الاتاحة: | https://hal.science/hal-04498679 https://doi.org/10.1016/j.talanta.2023.125214 |
| Rights: | http://hal.archives-ouvertes.fr/licences/copyright/ |
| رقم الانضمام: | edsbas.47F9A904 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1016/j.talanta.2023.125214 |
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