{"title":"基于血浆的脂质组学与机器学习相结合,为卵巢癌的诊断提供了有用的工具。","authors":"Jinhua Rong, Guojun Sun, Jing Zhu, Yiming Zhu, Zhongjian Chen","doi":"10.1016/j.jpba.2024.116559","DOIUrl":null,"url":null,"abstract":"<p><p>Ovarian cancer (OC), the second leading cause of death among gynecological cancers, is often diagnosed at an advanced stage due to its asymptomatic nature at early stages. This study aimed to explore the diagnostic potential of plasma-based lipidomics combined with machine learning (ML) in OC. Non-targeted lipidomics analysis was conducted on plasma samples from participants with epithelial ovarian cancer (EOC), benign ovarian tumor (BOT), and healthy control (HC). The samples were randomly divided into a train set and a test set. Differential lipids between groups were selected using two-tailed Student's t-test and partial least squares discriminant analysis (PLS-DA). Both single lipid-based receiver operating characteristic (ROC) model, and multiple lipid-based ML model, were constructed to investigate the diagnostic value of the differential lipids. The results showed several lipids with significant diagnostic potential. ST 27:2;O achieved the highest prediction accuracy of 0.92 in distinguishing EOC from HC. DG 42:2 had the highest prediction accuracy of 0.96 in diagnosing BOT from HC. Cer d18:1/18:0 had the highest prediction accuracy of 0.65 in differentiating EOC from BOT. Furthermore, multiple lipid-based ML models illustrated better diagnostic performance. K-nearest neighbors (k-NN), partial least squares (PLS), and random forest (RF) models achieved the highest prediction accuracy of 0.96 in discriminating EOC from HC. The support vector machine (SVM) model reached the highest prediction accuracy both in distinguishing BOT from HC, and in differentiating EOC from BOT, with accuracies of 1.00 and 0.74, respectively. In conclusion, this study revealed that the combination of plasma-based lipidomics and ML algorithms is an effective method for diagnosing OC.</p>","PeriodicalId":16685,"journal":{"name":"Journal of pharmaceutical and biomedical analysis","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Combination of plasma-based lipidomics and machine learning provides a useful diagnostic tool for ovarian cancer.\",\"authors\":\"Jinhua Rong, Guojun Sun, Jing Zhu, Yiming Zhu, Zhongjian Chen\",\"doi\":\"10.1016/j.jpba.2024.116559\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Ovarian cancer (OC), the second leading cause of death among gynecological cancers, is often diagnosed at an advanced stage due to its asymptomatic nature at early stages. This study aimed to explore the diagnostic potential of plasma-based lipidomics combined with machine learning (ML) in OC. Non-targeted lipidomics analysis was conducted on plasma samples from participants with epithelial ovarian cancer (EOC), benign ovarian tumor (BOT), and healthy control (HC). The samples were randomly divided into a train set and a test set. Differential lipids between groups were selected using two-tailed Student's t-test and partial least squares discriminant analysis (PLS-DA). Both single lipid-based receiver operating characteristic (ROC) model, and multiple lipid-based ML model, were constructed to investigate the diagnostic value of the differential lipids. The results showed several lipids with significant diagnostic potential. ST 27:2;O achieved the highest prediction accuracy of 0.92 in distinguishing EOC from HC. DG 42:2 had the highest prediction accuracy of 0.96 in diagnosing BOT from HC. Cer d18:1/18:0 had the highest prediction accuracy of 0.65 in differentiating EOC from BOT. Furthermore, multiple lipid-based ML models illustrated better diagnostic performance. K-nearest neighbors (k-NN), partial least squares (PLS), and random forest (RF) models achieved the highest prediction accuracy of 0.96 in discriminating EOC from HC. The support vector machine (SVM) model reached the highest prediction accuracy both in distinguishing BOT from HC, and in differentiating EOC from BOT, with accuracies of 1.00 and 0.74, respectively. In conclusion, this study revealed that the combination of plasma-based lipidomics and ML algorithms is an effective method for diagnosing OC.</p>\",\"PeriodicalId\":16685,\"journal\":{\"name\":\"Journal of pharmaceutical and biomedical analysis\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-11-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of pharmaceutical and biomedical analysis\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.1016/j.jpba.2024.116559\",\"RegionNum\":3,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ANALYTICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of pharmaceutical and biomedical analysis","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1016/j.jpba.2024.116559","RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
引用次数: 0
摘要
卵巢癌(OC)是妇科癌症中的第二大死因,由于其早期无症状,通常在晚期才被诊断出来。本研究旨在探索基于血浆的脂质组学与机器学习(ML)相结合对卵巢癌的诊断潜力。研究人员对上皮性卵巢癌(EOC)、良性卵巢肿瘤(BOT)和健康对照(HC)患者的血浆样本进行了非靶向脂质组学分析。样本被随机分为训练集和测试集。采用双尾学生 t 检验和偏最小二乘法判别分析(PLS-DA)选出组间差异脂质。建立了基于单一脂质的接收者操作特征(ROC)模型和基于多种脂质的 ML 模型,以研究差异脂质的诊断价值。结果显示,几种血脂具有显著的诊断潜力。ST 27:2;O 在区分 EOC 和 HC 方面的预测准确率最高,达到 0.92。在诊断 BOT 和 HC 时,DG 42:2 的预测准确率最高,达到 0.96。Cer d18:1/18:0 在区分 EOC 和 BOT 方面的预测准确率最高,为 0.65。此外,多个基于脂质的 ML 模型显示出更好的诊断性能。K-近邻(k-NN)、偏最小二乘(PLS)和随机森林(RF)模型在区分 EOC 和 HC 方面的预测准确率最高,达到 0.96。支持向量机(SVM)模型在区分 BOT 和 HC 以及区分 EOC 和 BOT 方面的预测准确率最高,分别为 1.00 和 0.74。总之,本研究揭示了基于血浆的脂质组学和 ML 算法相结合是诊断 OC 的有效方法。
Combination of plasma-based lipidomics and machine learning provides a useful diagnostic tool for ovarian cancer.
Ovarian cancer (OC), the second leading cause of death among gynecological cancers, is often diagnosed at an advanced stage due to its asymptomatic nature at early stages. This study aimed to explore the diagnostic potential of plasma-based lipidomics combined with machine learning (ML) in OC. Non-targeted lipidomics analysis was conducted on plasma samples from participants with epithelial ovarian cancer (EOC), benign ovarian tumor (BOT), and healthy control (HC). The samples were randomly divided into a train set and a test set. Differential lipids between groups were selected using two-tailed Student's t-test and partial least squares discriminant analysis (PLS-DA). Both single lipid-based receiver operating characteristic (ROC) model, and multiple lipid-based ML model, were constructed to investigate the diagnostic value of the differential lipids. The results showed several lipids with significant diagnostic potential. ST 27:2;O achieved the highest prediction accuracy of 0.92 in distinguishing EOC from HC. DG 42:2 had the highest prediction accuracy of 0.96 in diagnosing BOT from HC. Cer d18:1/18:0 had the highest prediction accuracy of 0.65 in differentiating EOC from BOT. Furthermore, multiple lipid-based ML models illustrated better diagnostic performance. K-nearest neighbors (k-NN), partial least squares (PLS), and random forest (RF) models achieved the highest prediction accuracy of 0.96 in discriminating EOC from HC. The support vector machine (SVM) model reached the highest prediction accuracy both in distinguishing BOT from HC, and in differentiating EOC from BOT, with accuracies of 1.00 and 0.74, respectively. In conclusion, this study revealed that the combination of plasma-based lipidomics and ML algorithms is an effective method for diagnosing OC.
期刊介绍:
This journal is an international medium directed towards the needs of academic, clinical, government and industrial analysis by publishing original research reports and critical reviews on pharmaceutical and biomedical analysis. It covers the interdisciplinary aspects of analysis in the pharmaceutical, biomedical and clinical sciences, including developments in analytical methodology, instrumentation, computation and interpretation. Submissions on novel applications focusing on drug purity and stability studies, pharmacokinetics, therapeutic monitoring, metabolic profiling; drug-related aspects of analytical biochemistry and forensic toxicology; quality assurance in the pharmaceutical industry are also welcome.
Studies from areas of well established and poorly selective methods, such as UV-VIS spectrophotometry (including derivative and multi-wavelength measurements), basic electroanalytical (potentiometric, polarographic and voltammetric) methods, fluorimetry, flow-injection analysis, etc. are accepted for publication in exceptional cases only, if a unique and substantial advantage over presently known systems is demonstrated. The same applies to the assay of simple drug formulations by any kind of methods and the determination of drugs in biological samples based merely on spiked samples. Drug purity/stability studies should contain information on the structure elucidation of the impurities/degradants.