GC-MS/MS and HR-LCMS-QTOF Analysis of various extracts of Saraswata Ghrita: A comprehensive dataset on phytochemical compounds

This dataset provides a comprehensive phytochemical profile of Saraswata Ghrita, a classical Ayurvedic formulation traditionally used for cognitive enhancement. To capture its diverse bioactive constituents, three different extracts—methanol, hexane, and hexane-ethanol—were analyzed using Gas Chromatography-Mass Spectrometry (GC-MS/MS) and High-Resolution Liquid Chromatography-Mass Spectrometry-Quadrupole Time-of-Flight (HR-LCMS/MS-QTOF). The dataset includes volatile and semi-volatile compounds identified through GC-MS/MS, while HR-LCMS/MS-QTOF facilitates the characterization of non-volatile and polar metabolites. Advanced chromatographic and spectrometric techniques were employed, integrating mass spectrometric detection, retention time analysis, and cheminformatics-based compound classification. Spectral data were processed using multiple databases, ensuring accurate compound annotation. Additionally, key parameters such as molecular weight, chemical structure, base peak intensity, and ion fragmentation patterns were recorded to aid in structural elucidation. This dataset is structured for comparative metabolomics, quality control, and pharmacological exploration, offering a valuable reference for researchers investigating the phytochemical complexity of Ayurvedic formulations. The compiled raw data, including chromatograms, peak intensities, spectral fingerprints, and molecular fragmentations, are publicly available for further computational modeling and validation. The dataset can also support future drug discovery efforts, network pharmacology studies, and Ayurvedic formulation standardization, ensuring reproducibility and facilitating integrative research on traditional medicine.

本数据集全面呈现了娑罗什塔格丽塔（Saraswata Ghrita）的植物化学特征谱——这是一种传统用于认知增强的经典阿育吠陀方剂。为全面捕获其多样化的生物活性成分，研究人员针对甲醇、正己烷及正己烷-乙醇三种不同提取物，采用气相色谱-串联质谱（Gas Chromatography-Mass Spectrometry, GC-MS/MS）与高分辨液相色谱-串联质谱-四极杆飞行时间（High-Resolution Liquid Chromatography-Mass Spectrometry-Quadrupole Time-of-Flight, HR-LCMS/MS-QTOF）开展分析。数据集涵盖了通过GC-MS/MS鉴定得到的挥发性与半挥发性化合物，而HR-LCMS/MS-QTOF技术则用于表征非挥发性及极性代谢产物。本研究采用了先进的色谱与光谱分析技术，整合了质谱检测、保留时间分析以及基于化学信息学（cheminformatics）的化合物分类方法。光谱数据通过多数据库联合处理，以保障化合物注释的准确性。此外，研究还记录了分子量、化学结构、基峰强度及离子碎裂模式等关键参数，以辅助后续的结构解析工作。本数据集专为比较代谢组学研究、质量控制及药理学探索而构建，为探究阿育吠陀方剂植物化学复杂性的科研人员提供了极具价值的参考依据。已汇编的原始数据（包括色谱图、峰强度、光谱指纹图谱及分子碎裂信息）已向公众开放，可用于后续的计算建模与验证工作。该数据集还可支撑未来的药物发现研究、网络药理学研究以及阿育吠陀方剂标准化工作，保障研究的可重复性，并推动传统医学的整合式研究。