Dataset on the solvent screening and extraction optimization of volatile compounds from Sequoia sempervirens leaves

### **Overview**This repository contains the curated, standardized, and fully structured dataset resulting from a comprehensive solvent screening and extraction optimization experiment focused on volatile secondary metabolites from *Sequoia sempervirens* (coast redwood) leaves. The primary objective of this study was to evaluate the extraction efficiency, selectivity, and yield of various pure and binary solvent systems under cross-evaluated operating conditions (varying extraction kinetics and solid-to-liquid ratios). This open-access dataset provides a quantitative benchmark designed to support research in green chemistry, solubility modeling (e.g., Hansen Solubility Parameters, COSMO-RS), bio-sourced formulation, and forest biorefinery valorization strategies. --- ### **Experimental Design and Methodology** 1. **Plant Material Collection:** To minimize inter-individual phenotypic and microclimatic variations, healthy needle samples were collected from a single branch of a mature *Sequoia sempervirens* tree located in Dax, France. 2. **Extraction Protocols:** Macerations were conducted at room temperature under continuous magnetic stirring. The experimental matrix systematically cross-evaluated three main parameters: * **Solvent Systems:** Pure and targeted binary solvent formulations (including acetone, diethyl ether, and petroleum ether mixtures) at distinct volumetric ratios. * **Solid-to-Liquid Ratio:** Explored at both 1:10 and 1:5 (w/v). * **Maceration Duration:** Kinetic benchmarks were evaluated at two timeframes: 24 hours and 48 hours. * **Post-Treatment:** A targeted subset underwent an additional cyclohexane washing step to partition highly hydrophobic compounds.3. **Technical Validation:** Every unique experimental condition was executed in independent duplicates.4. **GC–MS Analytical Chain:** Extract profiles were characterized on a Perkin Elmer Clarus 590 Gas Chromatograph coupled with a Clarus SQ8S Mass Spectrometer (Electron Impact ionization at 70 eV). Separation was achieved on an Elite-5MS capillary column (30 m × 250 µm × 0.25 µm) using a precise dual-ramp temperature program (50 °C to 190 °C at 8 °C/min, then to 300 °C at 15 °C/min, held for 10 min). --- ### **Dataset Structure & File Description**The primary dataset is provided as a single, clean tabular text file using UTF-8 encoding and tab-separated values (`\t`):* **File Name:** `extraction_solvent_screening_dataset_final.csv`* **Size:** 21 columns (variables) and 516 rows (records). #### **Data Dictionary (Variables):**1. `species`: Target conifer species (*Sequoia sempervirens*).2. `organ`: Plant tissue source (*leaf*).3. `solvent_mixture_name`: Unified descriptor of the solvent formulation, ratio, and duration.4. `solvent_component_1`: Name of the primary solvent used.5. `ratio_component_1`: Volumetric percentage of component 1 (%).6. `solvent_component_2`: Name of the secondary solvent used (`Not Detected` if pure solvent).7. `ratio_component_2`: Volumetric percentage of component 2 (%).8. `ratio_type`: Unit of the solvent mixture formulation (`v/v`).9. `solvent_ratio`: Solid-to-liquid mass/volume ratio (`1:10` or `1:5`).10. `maceration_duration_h`: Maceration time in hours (`24` or `48`).11. `cyclohexane_wash`: Binary indicator (`Yes`/`No`) of the post-extraction purification step.12. `fraction_analyzed`: Target extract fraction (`primary_extract`).13. `retention_time_min`: Gas chromatography retention time in minutes.14. `compound_name`: Standardized international chemical name of the molecule (e.g., alpha-pinene, thujene, beta-phellandrene).15. `cas_number`: Chemical Abstracts Service registry identifier for unambiguous identification.16. `signal_intensity`: Normalized mean chromatographic peak area from Total Ion Current (TIC) across independent technical replicates. Values below limits are reported as `Not Detected`.17. `unit_signal`: Arbitrary units (`a.u.`).18. `analysis_method`: Analytical instrument category (`GC-MS`).19. `date_extraction`: Execution date (YYYY-MM-DD).20. `operator`: Initials of the laboratory operator.21. `remark`: Specific qualitative observations (`None` if empty). --- ### **Data Quality & FAIR Compliance*** **Nomenclature Alignment:** All volatile compounds were checked, cross-verified, and corrected against international chemical databases to ensure metadata reusability. Apparent typos in chromatographic alignment (such as co-eluted fractions or misidentified isomers) have been thoroughly cleaned.* **Missing Values:** In strict compliance with FAIR principles, empty cells or ambiguous text markers have been replaced by explicit tags (`Not Detected` or `None`).* **Precision:** The relative gap between independent technical duplicates remained below 5% for all major monoterpene and sesquiterpene peaks, validating the robust technical reproducibility of the extraction process.