Multi-Analytical Dataset on Lekhniya Mahakashaya: HRLC-MS/MS Orbitrap Profiling, HPTLC Fingerprinting with Marker Estimation, and FTIR Spectroscopy

This dataset presents a multidimensional phytochemical characterization of Lekhniya Mahakashaya (LMK), a classical Ayurvedic formulation used for the Treatment of obesity and metabolic disorders. Three complementary analytical platforms were employed: High-Resolution Liquid Chromatography–Mass Spectrometry/Mass Spectrometry (HRLC-MS/MS) Orbitrap, High-Performance Thin Layer Chromatography (HPTLC), and Fourier-Transform Infrared (FTIR) spectroscopy. Orbitrap metabolomics identified 1712 compounds in positive ion mode and 322 in negative ion mode, spanning alkaloids, curcuminoids, terpenoids, phenolics, and flavonoids. These chemical classes correspond to mechanisms relevant to lipid regulation, insulin sensitization, and anti-inflammatory activity. HPTLC fingerprinting of methanolic extracts (2–10 µL) yielded 7–8 reproducible peaks across the Rf range 0.12-0.89 under 254 nm, 366 nm, and 540 nm, confirming LMK’s polyherbal complexity. Marker-based quantification revealed berberine (0.24% w/w) and curcumin (0.31% w/w) as validated phytochemical standards. FTIR analysis revealed 19 absorption peaks (3278-0468 cm⁻¹), representing hydroxyl, aliphatic, unsaturated, sulfur-, nitrogen-, and halogen-containing functional groups, which highlights LMK’s diverse phytochemical matrix. Together, these datasets establish LMK’s comprehensive chemical profile. The fingerprint data, marker quantification, and functional group analysis provide robust references for standardization, quality assurance, and pharmacognostical validation. The dataset also supports future drug discovery efforts, network pharmacology, molecular docking, and systems biology to explore the mechanistic basis and therapeutic potential of LMK in Obesity and metabolic health.

本数据集呈现了莱克尼亚马哈卡夏亚（Lekhniya Mahakashaya，简称LMK）的多维植物化学表征，该物质是一款用于治疗肥胖症与代谢紊乱的经典阿育吠陀组方。本研究采用三种互补分析平台：高分辨液相色谱-轨道阱串联质谱/质谱（High-Resolution Liquid Chromatography–Mass Spectrometry/Mass Spectrometry, HRLC-MS/MS Orbitrap）、高效薄层色谱（High-Performance Thin Layer Chromatography, HPTLC）以及傅里叶变换红外（Fourier-Transform Infrared, FTIR）光谱法。轨道阱代谢组学在正离子模式下鉴定出1712种化合物，负离子模式下鉴定出322种化合物，涵盖生物碱、姜黄素类、萜类、酚类及黄酮类化合物。上述化学类别对应于脂质调节、胰岛素增敏与抗炎活性相关的作用机制。对甲醇提取物（2–10 µL）开展HPTLC指纹图谱分析，在254 nm、366 nm及540 nm波长下，于比移值（Rf）0.12-0.89范围内得到7-8个可重复峰，证实了LMK的多草药复方复杂性。基于标志物的定量分析证实小檗碱（0.24% w/w）与姜黄素（0.31% w/w）为经过验证的植物化学标准物质。傅里叶变换红外光谱分析得到19个吸收峰（波数范围3278–4068 cm⁻¹，原文疑似存在输入笔误），对应羟基、脂肪族、不饱和键、含硫、含氮及含卤素官能团，凸显了LMK丰富多样的植物化学基质。上述数据集共同构建了LMK完整的化学特征图谱。其中指纹图谱数据、标志物定量分析与官能团分析可为标准化研究、质量保证及生药学验证提供可靠参考依据。本数据集同时可为后续药物开发、网络药理学、分子对接与系统生物学研究提供支撑，以探究LMK在肥胖症与代谢健康领域的作用机制与治疗潜力。