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.