Abstract
This article contains data obtained by following the evolution of minor volatile compounds throughout 32 weeks of 100% Agave Silver tequila maturation in new French oak barrels under real cellar conditions. Barrels were made with the same cooperage methods in four French regions. Tequila samples were obtained every 2 weeks; volatile compounds were extracted and analyzed by GC-MS. Volatile compounds were identified and relatively quantified in % of Area. Obtained data are presented in three datasets: Identified compounds, quantification according to barrel origin, and quantification according to maturation time. General Discriminant Analysis of the quantification data sets are also shown. Interpretation of the data and discussion can be found in “Evolution of volatile compounds during the maturation process of Silver tequila in new French oak barrels” Martín-del-Campo, López-Ramírez and Estarrón-Espinosa [1].
Keywords: Tequila, Volatile compound, GC-MS, French oak barrels, GDA analysis
Specifications Table
| Subject area | Food chemistry. |
| More specific subject area | Aroma evolution during Tequila maturation. |
| Type of data | Tables. |
| How data was acquired | GC-MS (HP 5890 Series II coupled to a mass detector HP 5972) with capillary DB-Wax column (Hewlett-Packard). Compounds were tentatively identified with the Wiley 175L spectra library. Identity was confirmed with reference standards and/or by comparison with the Kovats index. Relative quantification was done with the percent area method. |
| Data format | Processed and analyzed. |
| Experimental factors | Tequila sample's volatile compounds were extracted by liquid-liquid extraction (Pentane:Dichloromethane 3:1 v/v) and concentrated in a Kuderna-Danish device. |
| Experimental features | 100% Agave silver tequila (just after distillation) was placed in new French oak barrels from four different regions and maturated under real cellar conditions. Samplings were performed from week 2 until week 32 every 2 weeks for each barrel region. |
| Data source location | Tequila region, Jalisco, México. |
| Data accessibility | Data is with this article. |
| Related research article | Evolution of volatile compounds during the maturation process of Silver tequila in new French oak barrels (in press) Martín-del-Campo, López-Ramírez and Estarrón-Espinosa [1]. |
Value of the Data
|
1. Data
Data presented correspond to the minor volatile compounds identified in Tequila samples at different maturation time (weeks) and according with the oak barrels origin region (Table 1) as well as the relative mean concentration of volatile compounds (% area) according with barrels origin (Table 2) and maturation time (Table 3). Additionally, General discriminant analysis classification tables, test of significance of Squared Mahalanobis distances, and statistics for each tequila sample are presented according to barrel origin (Table 4, Table 5, Table 6) and maturation time (Table 7, Table 8, Table 9). All the presented data are related to a research article in press [1].
Table 1.
Volatile compounds identified, classified according to the maturation time in weeks and the oak barrel origin.
| Compound | CASa | Identificationb | Maturation time (weeks) |
Regionc |
|||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | 24 | 25 | 28 | 30 | 32 | I | II | III | IV | |||
| Acetals | |||||||||||||||||||||||
| 1,1-diethoxy-ethane | 105-57-7 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 1-(1-ethoxyethoxy)pentane | 13442-89-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 1,1,1-triethoxyethane | 78-39-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| 1,1,1-triethoxypropane | 115-80-0 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||
| 1,1,3,3-tetraethoxypropane | 122-31-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 1,1-diethoxy-3-methylbutane | 3842-03-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 1,1-diethoxyhexane | 3658-93-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| 1,1-diethoxyisobutane | 1741-41-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||||||
| 1,1-diethoxymethane | 462-95-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||||
| 1,1-diethoxypropane | 4744-08-5 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 1,1-dimethoxypropane | 4744-10-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 1-ethoxy-1-methoxyethane | 10471-14-4 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 1-ethoxy-2-methoxyethane | 5137-45-1 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| 2-(diethoxymethyl)furan | 13529-27-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||
| Acids | |||||||||||||||||||||||
| 2,4,5-trioxoimidazolidine | 120-89-8 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-methylbutanoic acid | 116-53-0 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||
| 2-methylpropanoic acid | 79-31-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 3-methylbutanoic acid | 503-74-2 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Benzoic acid, p-tert-butyl- | 98-73-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||
| Butanoic acid | 107-92-6 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| Decanoic acid | 334-48-5 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Dodecanoic acid | 143-07-7 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Ethanoic acid | 64-19-7 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Hexanoic acid | 142-62-1 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Hexadecanoic acid | 57-10-3 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Octanoic acid | 124-07-2 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Pentanoic acid | 109-52-4 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||
| Propanoic acid | 79-09-4 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||
| Tetradecanoic acid | 544-63-8 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Alcohols | |||||||||||||||||||||||
| (4-propan-2-ylphenyl) methanol | 536-60-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| 1-butanol | 71-36-3 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 1-decanol | 112-30-1 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 1-dodecanol | 112-53-8 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 1-hexadecanol | 36653-82-4 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 1-hexanol | 111-27-3 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 1-pentanol | 71-41-0 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 1-propanol | 71-23-8 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 1-tetradecanol | 112-72-1 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 2-butanol | 78-92-2 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 2-decanol | 1120-06-5 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| 2-heptanol | 543-49-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-hexanol | 626-93-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||
| 2-methyl propan-1-ol | 78-83-1 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-methyl-3-penten-1-ol | 62238-37-3 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 2-methylbut-2-en-1-ol | 4675-87-0 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-nonanol | 628-99-9 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 2-pentanol | 6032-29-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| 2-phenylethanol | 60-12-8 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 3,4-dimethylpentan-1-ol | 6570-87-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| 3-ethoxypropan-1-ol | 111-35-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 3-methylbut-3-en-1-ol | 763-32-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 3-methylbutan-1-ol | 123-51-3 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 3-methylpentan-1-ol | 20281-83-8 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 3-octanol | 589-98-0 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 3-penten-1-ol | 764-37-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 3-phenylpropan-1-ol | 122-97-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||
| 4-methylpentan-1-ol | 68526-79-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Cyclohex-2-en-1-ol | 822-67-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||||
| Oct-2-en-1-ol | 22104-78-5 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||||
| Pent-4-en-1-ol | 821-09-0 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Phenylmethanol | 100-51-6 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| Aldehydes | |||||||||||||||||||||||
| 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde | 116-26-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2,6,6-trimethylcyclohexene-1-carbaldehyde | 432-25-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||
| 2-phenylacetaldehyde | 122-78-1 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||||
| 3-ethoxypropanal | 63918-98-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 3-methylbutanal | 590-86-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 4-hydroxy-3,5-dimethoxybenzaldehyde | 134-96-3 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||
| 4-hydroxy-3-methoxybenzaldehyde | 121-33-5 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 4-propan-2-ylcyclohexene-1-carbaldehyde | 21391-98-0 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||||||
| Benzaldehyde | 100-52-7 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Hexanal | 66-25-1 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| Ketones | |||||||||||||||||||||||
| (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one | 23726-93-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one | 127-41-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 3-methylcyclopentan-1-one | 1757-42-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Butane-2,3-dione | 431-03-8 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| Cyclopentanone | 120-92-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Hexan-2-one | 591-78-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Pentan-2-one | 107-87-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||
| Esters | |||||||||||||||||||||||
| 1-phenylpropyl acetate | 2114-29-6 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||
| 2-methylpropyl acetate | 110-19-0 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Acetic acid 2-phenylethyl ester | 103-45-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-phenylethyl propionate | 122-70-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 3-methylbutyl acetate | 123-92-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 3-methylbutyl decanoate | 2306-91-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 3-methylbutyl octanoate | 2035-99-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Benzyl benzoate | 120-51-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| bis (2-ethylhexyl) benzene-1,2-dicarboxylate | 117-81-7 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| Dibutyl benzene-1,4-dicarboxylate | 1962-75-0 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| Butanedioic acid, diethyl ester | 123-25-1 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| Ethyl (2S)-2-hydroxypropanoate | 2005-07-19 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| Ethyl (9Z,12Z)-octadeca-9,12-dienoate | 544-35-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | 1191-41-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||
| Ethyl (Z)-octadec-9-enoate | 111-62-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Ethyl 2-furancarboxylate | 614-99-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Ethyl 2-hydroxy-3-methylbutanoate | 2441-06-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| Ethyl 2-hydroxy-propanoate | 97-64-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Ethyl 2-Methyl butanoate | 108-64-5 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||
| Ethyl 2-Methyl propanoate | 97-62-1 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Ethyl 3-methylbutanoate | 108-64-5 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| Ethyl 4-oxopentanoate | 539-88-8 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Ethyl acetate | 141-78-6 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Ethyl butanoate | 105-54-4 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Ethyl decanoate | 110-38-3 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Ethyl formate | 109-94-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| Ethyl hexadecanoate | 628-97-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Ethyl hexanoate | 123-66-0 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Ethyl octanoate | 106-32-1 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Ethyl pentadecanoate | 41114-00-5 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Ethyl pentanoate | 539-82-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| Ethyl propanoate | 105-37-3 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Ethyl tetradecanoate | 124-06-1 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Methyl 2-hydroxybenzoate | 119-36-8 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Methyl hexadecanoate | 112-39-0 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||
| Methyl nonanoate | 1731-84-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||||||||
| Pentyl 2-hydroxypropanoate | 6382-06-5 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||
| Prop-2-enyl 2-phenylacetate | 1797-74-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||
| Phenols | |||||||||||||||||||||||
| 2,3,6-trimethylphenol | 2416-94-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||
| 2,6-dimethoxy-4-prop-2-enylphenol | 6627-88-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 2,6-ditert-butyl-4-methylphenol | 128-37-0 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| 2-methoxy-4-methylphenol | 93-51-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2,6-Dimethoxyphenol | 91-10-1 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||||
| 2-methoxy-4-prop-2-enylphenol | 97-53-0 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-methoxy-4-propylphenol | 2785-87-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| 2-methoxyphenol | 90-05-1 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 2-methyl-5-propan-2-ylphenol | 499-75-2 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-tert-butylphenol | 88-18-6 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 4-ethyl-2-methoxyphenol | 2785-89-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 4-prop-2-enylphenol | 501-92-8 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||
| 2-isopropyl-5-methylphenol | 89-83-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| Furans | |||||||||||||||||||||||
| (5-formylfuran-2-yl)methyl acetate | 10551-58-3 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||
| 1-(2-furanyl) ethanone | 1192-62-7 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| 2-butylfuran | 4466-24-4 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||
| 2-methyltetrahydrofuran-3-one | 3188-00-9 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 5-(hydroxymethyl)furan-2-carboxaldehyde | 67-47-0 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||
| 5-methylfuran-2-carboxaldehyde | 620-02-0 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Furan-2-carboxaldehyde | 98-01-1 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Furan-2-yl methanol | 98-00-0 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||
| Furan-2-ylmethyl formate | 13493-97-5 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||
| Terpenes | |||||||||||||||||||||||
| 1-methyl-4-propan-2-yl-7-oxabicyclo [2.2.1]heptane | 470-67-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||
| 1-methyl-4-propan-2-ylbenzene | 99-87-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-(4-methyl-1-cyclohex-3-enyl)propan-2-ol | 98-55-5 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol | 5989-33-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2-[(2R,5R)-5-methyl-5-vinyltetrahydrofuran-2-yl]propan-2-ol | 68780-91-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 3,7-dimethylocta-1,6-dien-3-ol | 78-70-6 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 1-methyl-4-propan-2-ylcyclohex-3-en-1-ol | 586-82-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||
| 4-methyl-1-propan-2-ylcyclohex-3-en-1-ol | 562-74-3 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2,6,6-trimethylcyclohexene-1-carbaldehyde | 432-25-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 3,3-dimethyl-2-methylidenebicyclo [2.2.1]heptane | 79-92-5 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol | 8000-41-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| (1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene | 483-76-1 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||||
| 3,7-dimethyloct-6-en-1-ol | 106-22-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| (2Z)-3,7-dimethylocta-2,6-dien-1-ol | 106-25-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| (2E)-3,7-dimethylocta-2,6-dien-1-ol | 106-24-1 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 3,7,11-trimethyl-1,6,10-dodecatrien-3-ol | 142-50-7 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| 2-[(2S,5S)-5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol; (3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol | 11087-43-7 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| (1R,4S,4aR,8aS)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol | 19435-97-3 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||
| (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol | 4602-84-0 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Divers | |||||||||||||||||||||||
| [2S-[2alpha,5beta(E)]]-5-(1,5-Dimethyl-1,4-hexadienyl)-2-ethenyltetrahydro-2-methylfuran | 72505-38-5 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||
| 4,4-dimethyl-8-methylene-1-oxaspiro [2.5]octane | 54345-56-1 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||||
| 3-furanacetic acid, 4-hexyl-2,5-dihydro-2,5-dioxo | 39212-21-0 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||||
| 1-(2,6-dihydroxy-4-methoxyphenyl) ethanone | 7507-89-3 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||
| benzene-1,4-diol | 123-31-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||||||||||
| (3-hydroxyphenyl) acetate | 102-29-4 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene | 91-17-8 | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||||||||
| 1,1,6-trimethyl-2H-naphthalene | 30364-38-6 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||
| 1,6-dimethylnaphthalene | 575-43-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||
| 3-methylpent-2-ene | 922-61-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |
| 2,2,6-trimethyl-6-vinyltetrahydro-2H-pyran | 14049-11-7 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| Lactones | |||||||||||||||||||||||
| 1-(5-methylfuran-2-yl)ethanone | 1193-79-9 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||
| 5-propyloxolan-2-one | 105-21-5 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||||||
| 5-butyl-4-methyloxolan-2-one | 39212-23-2 | MS, RI | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | |||||||||||||
| 5-methyl-3H-furan-2-one | 591-12-8 | MS, RI, ST | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||
| 5-methyl decahydro 3(2H)furanone | MS | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ | ||||||
a
CAS: Chemical Abstract Service registration number.
b
MS: Compounds identified by the EI mass spectra in the Wiley 138 library, RI: Compounds identified by the Retention Index from the literature, and ST: Compounds identified by comparison of their EI mass spectra and retention time with the corresponding pure standards.
c
Region: I, Allier; II, Limousin; III, Tronçais; IV, Centre de la France.
Table 2.
Relative concentration (Mean ± Standard Deviation) of volatile compounds according to the barrels origin region.
| Compound | Regiona |
|||
|---|---|---|---|---|
| I | II | III | IV | |
| Acetals | ||||
| 1,1-diethoxy-ethane | 1.540 ± 0.517 | 1.428 ± 0.553 | 1.541 ± 0.353 | 1.687 ± 0.688 |
| 1,1-diethoxyhexane | 0.099 ± 0.058 | 0.098 ± 0.057 | 0.101 ± 0.055 | 0.110 ± 0.062 |
| 1,1-diethoxypropane | 0.168 ± 0.054 | 0.185 ± 0.042 | 0.191 ± 0.055 | 0.183 ± 0.059 |
| Acids | ||||
| 3-methylbutanoic acid | 0.114 ± 0.054 | 0.129 ± 0.038 | 0.127 ± 0.032 | 0.142 ± 0.041 |
| Decanoic acid | 1.762 ± 0.902 | 2.024 ± 0.790 | 2.018 ± 0.937 | 2.045 ± 0.876 |
| Dodecanoic acid | 0.478 ± 0.518 | 0.380 ± 0.264 | 0.369 ± 0.309 | 0.439 ± 0.303 |
| Ethanoic acid | 1.012 ± 0.507 | 1.067 ± 0.510 | 1.031 ± 0.439 | 1.056 ± 0.439 |
| Hexadecanoic acid | 0.087 ± 0.188 | 0.080 ± 0.149 | 0.042 ± 0.049 | 0.116 ± 0.205 |
| Hexanoic acid | 0.121 ± 0.055 | 0.117 ± 0.044 | 0.101 ± 0.031 | 0.117 ± 0.066 |
| Octanoic acid | 1.194 ± 0.622 | 1.525 ± 0.431 | 1.550 ± 0.518 | 1.558 ± 0.419 |
| Propanoic acid | 0.038 ± 0.023 | 0.030 ± 0.028 | 0.030 ± 0.027 | 0.086 ± 0.093 |
| Tetradecanoic acid | 0.051 ± 0.058 | 0.043 ± 0.042 | 0.049 ± 0.060 | 0.056 ± 0.065 |
| Alcohols | ||||
| (4-propan-2-ylphenyl) methanol | 0.155 ± 0.076 | 0.188 ± 0.055 | 0.186 ± 0.063 | 0.184 ± 0.069 |
| 1-butanol | 0.036 ± 0.011 | 0.042 ± 0.008 | 0.040 ± 0.007 | 0.042 ± 0.007 |
| 1-decanol | 0.068 ± 0.022 | 0.071 ± 0.022 | 0.073 ± 0.026 | 0.092 ± 0.036 |
| 1-dodecanol | 0.032 ± 0.012 | 0.033 ± 0.009 | 0.035 ± 0.010 | 0.034 ± 0.012 |
| 1-hexadecanol | 0.025 ± 0.020 | 0.025 ± 0.017 | 0.026 ± 0.023 | 0.027 ± 0.028 |
| 1-hexanol | 0.362 ± 0.798 | 0.164 ± 0.053 | 0.179 ± 0.036 | 0.182 ± 0.022 |
| 1-propanol | 0.359 ± 0.144 | 0.387 ± 0.119 | 0.373 ± 0.092 | 0.368 ± 0.114 |
| 1-tetradecanol | 0.079 ± 0.044 | 0.089 ± 0.043 | 0.089 ± 0.055 | 0.084 ± 0.059 |
| 2-methyl propan-1-ol | 3.321 ± 1.101 | 3.624 ± 0.637 | 3.618 ± 0.607 | 3.736 ± 0.307 |
| 2-phenylethanol | 2.493 ± 1.192 | 2.845 ± 1.004 | 2.979 ± 0.788 | 3.001 ± 0.655 |
| 3-methylbutan-1-ol | 43.97 ± 15.29 | 46.42 ± 8.15 | 46.26 ± 7.43 | 48.81 ± 5.86 |
| 3-octanol | 0.039 ± 0.041 | 0.032 ± 0.013 | 0.035 ± 0.013 | 0.033 ± 0.011 |
| 3-phenylpropan-1-ol | 0.266 ± 0.227 | 0.233 ± 0.090 | 0.234 ± 0.110 | 0.226 ± 0.096 |
| Pent-4-en-1-ol | 0.045 ± 0.056 | 0.032 ± 0.008 | 0.033 ± 0.008 | 0.032 ± 0.011 |
| Aldehydes | ||||
| 4-hydroxy-3,5-dimethoxybenzaldehyde | 0.076 ± 0.092 | 0.047 ± 0.054 | 0.043 ± 0.022 | 0.060 ± 0.065 |
| 4-hydroxy-3-methoxybenzaldehyde | 0.028 ± 0.014 | 0.032 ± 0.011 | 0.034 ± 0.012 | 0.031 ± 0.012 |
| Ketones | ||||
| Cyclopentanone | 0.062 ± 0.014 | 0.058 ± 0.023 | 0.067 ± 0.011 | 0.069 ± 0.017 |
| Esters | ||||
| Acetic acid 2-phenylethyl ester | 0.265 ± 0.095 | 0.292 ± 0.109 | 0.315 ± 0.102 | 0.318 ± 0.087 |
| 3-methylbutyl acetate | 0.357 ± 0.140 | 0.406 ± 0.070 | 0.421 ± 0.072 | 0.438 ± 0.062 |
| Butanedioic acid, diethyl Ester | 0.089 ± 0.018 | 0.087 ± 0.028 | 0.095 ± 0.032 | 0.088 ± 0.023 |
| Ethyl (2S)-2-hydroxypropanoate | 2.883 ± 0.901 | 3.050 ± 0.843 | 3.171 ± 0.547 | 3.260 ± 0.328 |
| Ethyl (9Z,12Z)-octadeca-9,12-dienoate | 0.206 ± 0.318 | 0.351 ± 0.558 | 0.326 ± 0.644 | 0.369 ± 0.732 |
| Ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | 0.042 ± 0.060 | 0.042 ± 0.058 | 0.039 ± 0.069 | 0.043 ± 0.072 |
| Ethyl (Z)-octadec-9-enoate | 0.060 ± 0.085 | 0.047 ± 0.074 | 0.043 ± 0.087 | 0.053 ± 0.104 |
| Ethyl acetate | 11.41 ± 2.52 | 11.86 ± 2.66 | 11.26 ± 2.02 | 12.00 ± 1.97 |
| Ethyl butanoate | 0.085 ± 0.024 | 0.087 ± 0.019 | 0.086 ± 0.017 | 0.095 ± 0.028 |
| Ethyl decanoate | 1.926 ± 0.933 | 2.186 ± 0.798 | 2.236 ± 0.946 | 1.971 ± 0.899 |
| Ethyl dodecanoate | 1.009 ± 0.460 | 1.006 ± 0.469 | 1.063 ± 0.547 | 0.853 ± 0.608 |
| Ethyl hexadecanoate | 0.662 ± 0.740 | 0.651 ± 0.708 | 0.674 ± 0.756 | 0.655 ± 0.900 |
| Ethyl hexanoate | 0.170 ± 0.054 | 0.163 ± 0.047 | 0.161 ± 0.034 | 0.177 ± 0.040 |
| Ethyl octanoate | 0.646 ± 0.244 | 0.718 ± 0.172 | 0.737 ± 0.203 | 0.731 ± 0.125 |
| Ethyl propanoate | 0.514 ± 0.202 | 0.580 ± 0.208 | 0.533 ± 0.143 | 0.570 ± 0.167 |
| Phenols | ||||
| 2,6-ditert-butyl-4-methylphenol | 0.083 ± 0.032 | 0.090 ± 0.033 | 0.091 ± 0.037 | 0.092 ± 0.032 |
| 2-methoxy-4-methylphenol | 0.058 ± 0.066 | 0.054 ± 0.024 | 0.040 ± 0.015 | 0.049 ± 0.008 |
| 2-methoxyphenol + (trans)-3,7-dimethyl-2,6-octadien-1-ol | 0.099 ± 0.062 | 0.131 ± 0.074 | 0.125 ± 0.068 | 0.284 ± 0.245 |
| 2-methyl-5-propan-2-ylphenol | 0.260 ± 0.119 | 0.300 ± 0.090 | 0.295 ± 0.101 | 0.305 ± 0.085 |
| 4-prop-2-enylphenol | 0.022 ± 0.012 | 0.016 ± 0.007 | 0.014 ± 0.006 | 0.021 ± 0.009 |
| Furans | ||||
| 1-(2-furanyl)ethanone | 0.118 ± 0.034 | 0.126 ± 0.023 | 0.133 ± 0.027 | 0.135 ± 0.028 |
| 2-methyltetrahydrofuran-3-one | 0.091 ± 0.034 | 0.096 ± 0.021 | 0.095 ± 0.021 | 0.103 ± 0.019 |
| 5-methylfuran-2-carboxaldehyde | 0.854 ± 0.411 | 0.850 ± 0.385 | 1.125 ± 0.234 | 0.932 ± 0.259 |
| Furan-2-carboxaldehyde | 2.483 ± 0.826 | 2.411 ± 0.672 | 2.781 ± 0.685 | 2.360 ± 0.596 |
| Terpenes | ||||
| 2-[(2R,5R)-5-methyl-5-vinyltetrahydrofuran-2-yl]propan-2-ol | 0.255 ± 0.465 | 0.144 ± 0.037 | 0.145 ± 0.044 | 0.149 ± 0.038 |
| 3,7-dimethylocta-1,6-dien-3-ol | 0.263 ± 0.073 | 0.282 ± 0.086 | 0.287 ± 0.100 | 0.378 ± 0.254 |
| 4-methyl-1-propan-2-ylcyclohex-3-en-1-ol | 0.130 ± 0.042 | 0.139 ± 0.044 | 0.148 ± 0.038 | 0.143 ± 0.029 |
| 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol | 0.575 ± 0.194 | 0.650 ± 0.155 | 0.657 ± 0.182 | 0.652 ± 0.132 |
| 3,7-dimethyloct-6-en-1-ol | 0.101 ± 0.032 | 0.113 ± 0.035 | 0.117 ± 0.040 | 0.067 ± 0.048 |
| (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol | 0.087 ± 0.057 | 0.095 ± 0.053 | 0.096 ± 0.066 | 0.091 ± 0.073 |
| Divers | ||||
| 3-methylpent-2-ene | 0.277 ± 0.086 | 0.308 ± 0.050 | 0.313 ± 0.060 | 0.300 ± 0.080 |
| NI (184 PM) | 0.262 ± 0.102 | 0.294 ± 0.083 | 0.299 ± 0.100 | 0.301 ± 0.077 |
| Lactones | ||||
| 5-methyl-3H-furan-2-one | 0.234 ± 0.069 | 0.258 ± 0.057 | 0.259 ± 0.069 | 0.244 ± 0.085 |
a
Region: I, Allier; II, Limousin; III, Tronçais; IV, Centre de la France.
Table 3.
Relative concentration (Mean ± Standard Deviation) of volatile compounds according to maturation time in weeks.
| Compound | Maturation time (weeks) |
||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | 24 | 25 | 28 | 30 | 32 | ||
| Acetals | |||||||||||||||||
| 1,1-diethoxy-ethane | 1.139 ± 0.417 | 1.404 ± 0.206 | 1.873 ± 0.086 | 1.809 ± 0.098 | 2.037 ± 0.190 | 2.049 ± 0.184 | 1.879 ± 0.096 | 1.743 ± 0.254 | 1.056 ± 0.631 | 1.168 ± 0.764 | 1.671 ± 0.247 | 0.812 ± 0.713 | 1.446 ± 0.918 | 1.650 ± 0.165 | 1.550 ± 0.509 | 1.709 ± 0.540 | |
| 1,1-diethoxyhexane | 0.054 ± 0.014 | 0.062 ± 0.008 | 0.070 ± 0.002 | 0.072 ± 0.005 | 0.062 ± 0.006 | 0.065 ± 0.005 | 0.065 ± 0.005 | 0.064 ± 0.006 | 0.065 ± 0.014 | 0.058 ± 0.014 | 0.193 ± 0.016 | 0.196 ± 0.013 | 0.174 ± 0.051 | 0.132 ± 0.043 | 0.126 ± 0.055 | 0.175 ± 0.016 | |
| 1,1-diethoxypropane | 0.193 ± 0.063 | 0.215 ± 0.021 | 0.233 ± 0.004 | 0.186 ± 0.103 | 0.211 ± 0.007 | 0.209 ± 0.012 | 0.212 ± 0.004 | 0.215 ± 0.002 | 0.2160.016 | 0.226 ± 0.006 | 0.145 ± 0.007 | 0.145 ± 0.015 | 0.109 ± 0.061 | 0.140 ± 0.025 | 0.129 ± 0.036 | 0.138 ± 0.008 | |
| Acids | |||||||||||||||||
| 3-methylbutanoic acid | 0.072 ± 0.056 | 0.094 ± 0.028 | 0.111 ± 0.001 | 0.101 ± 0.027 | 0.149 ± 0.011 | 0.159 ± 0.017 | 0.167 ± 0.024 | 0.165 ± 0.008 | 0.212 ± 0.018 | 0.158 ± 0.041 | 0.112 ± 0.005 | 0.111 ± 0.007 | 0.111 ± 0.009 | 0.105 ± 0.038 | 0.103 ± 0.029 | 0.111 ± 0.005 | |
| Decanoic acid | 2.702 ± 1.016 | 3.283 ± 0.265 | 2.658 ± 0.063 | 2.035 ± 1.310 | 2.437 ± 0.218 | 2.206 ± 0.235 | 2.424 ± 0.044 | 2.618 ± 0.150 | 2.423 ± 0.254 | 2.585 ± 0.282 | 0.937 ± 0.129 | 1.213 ± 0.151 | 1.050 ± 0.110 | 1.112 ± 0.296 | 1.005 ± 0.308 | 1.028 ± 0.098 | |
| Dodecanoic acid | 0.841 ± 0.310 | 1.427 ± 0.683 | 0.527 ± 0.010 | 0.513 ± 0.044 | 0.534 ± 0.069 | 0.364 ± 0.189 | 0.518 ± 0.010 | 0.583 ± 0.066 | 0.210 ± 0.286 | 0.207 ± 0.251 | 0.152 ± 0.032 | 0.258 ± 0.071 | 0.168 ± 0.084 | 0.196 ± 0.128 | 0.191 ± 0.064 | 0.192 ± 0.037 | |
| Ethanoic acid | 0.186 ± 0.099 | 0.377 ± 0.047 | 0.768 ± 0.014 | 0.644 ± 0.298 | 0.735 ± 0.044 | 0.892 ± 0.179 | 0.806 ± 0.108 | 0.788 ± 0.048 | 1.271 ± 0.142 | 1.171 ± 0.033 | 1.564 ± 0.189 | 1.326 ± 0.187 | 1.520 ± 0.208 | 1.520 ± 0.298 | 1.385 ± 0.488 | 1.583 ± 0.124 | |
| Hexadecanoic acid | 0.277 ± 0.213 | 0.663 ± 0.104 | 0.010 ± 0.001 | 0.011 ± 0.005 | 0.017 ± 0.022 | 0.012 ± 0.002 | 0.015 ± 0.004 | 0.021 ± 0.012 | 0.032 ± 0.007 | 0.060 ± 0.034 | 0.032 ± 0.008 | 0.066 ± 0.034 | 0.032 ± 0.025 | 0.117 ± 0.101 | 0.024 ± 0.009 | 0.037 ± 0.003 | |
| Hexanoic acid | 0.075 ± 0.035 | 0.084 ± 0.014 | 0.142 ± 0.041 | 0.100 ± 0.010 | 0.099 ± 0.044 | 0.215 ± 0.074 | 0.096 ± 0.064 | 0.099 ± 0.053 | 0.113 ± 0.016 | 0.139 ± 0.046 | 0.167 ± 0.006 | 0.135 ± 0.043 | 0.115 ± 0.060 | 0.106 ± 0.039 | 0.076 ± 0.044 | 0.108 ± 0.055 | |
| Octanoic acid | 1.520 ± 0.589 | 1.431 ± 0.808 | 1.980 ± 0.012 | 1.568 ± 0.900 | 1.753 ± 0.116 | 1.664 ± 0.154 | 1.783 ± 0.067 | 1.844 ± 0.071 | 1.864 ± 0.148 | 1.972 ± 0.189 | 0.996 ± 0.095 | 1.112 ± 0.085 | 0.787 ± 0.508 | 1.104 ± 0.182 | 0.972 ± 0.279 | 1.018 ± 0.052 | |
| Propanoic acid | 0.000 ± 0.000 | 0.000 ± 0.000 | 0.031 ± 0.031 | 0.010 ± 0.008 | 0.086 ± 0.128 | 0.112 ± 0.164 | 0.039 ± 0.030 | 0.035 ± 0.035 | 0.019 ± 0.002 | 0.033 ± 0.027 | 0.058 ± 0.005 | 0.056 ± 0.005 | 0.061 ± 0.007 | 0.058 ± 0.021 | 0.095 ± 0.078 | 0.063 ± 0.006 | |
| Tetradecanoic acid | 0.163 ± 0.071 | 0.214 ± 0.044 | 0.038 ± 0.002 | 0.031 ± 0.010 | 0.040 ± 0.011 | 0.032 ± 0.019 | 0.043 ± 0.007 | 0.045 ± 0.012 | 0.036 ± 0.022 | 0.058 ± 0.018 | 0.009 ± 0.003 | 0.030 ± 0.013 | 0.014 ± 0.003 | 0.034 ± 0.015 | 0.014 ± 0.006 | 0.016 ± 0.003 | |
| Alcohols | |||||||||||||||||
| (4-propan-2-ylphenyl) methanol | 0.200 ± 0.079 | 0.244 ± 0.023 | 0.234 ± 0.001 | 0.204 ± 0.072 | 0.234 ± 0.015 | 0.216 ± 0.020 | 0.229 ± 0.009 | 0.245 ± 0.009 | 0.202 ± 0.015 | 0.209 ± 0.017 | 0.123 ± 0.014 | 0.131 ± 0.010 | 0.094 ± 0.057 | 0.125 ± 0.024 | 0.091 ± 0.045 | 0.097 ± 0.052 | |
| 1-butanol | 0.029 ± 0.011 | 0.038 ± 0.005 | 0.046 ± 0.001 | 0.038 ± 0.016 | 0.040 ± 0.002 | 0.044 ± 0.003 | 0.038 ± 0.003 | 0.037 ± 0.002 | 0.049 ± 0.002 | 0.049 ± 0.007 | 0.044 ± 0.002 | 0.040 ± 0.004 | 0.035 ± 0.010 | 0.043 ± 0.007 | 0.036 ± 0.013 | 0.041 ± 0.004 | |
| 1-decanol | 0.072 ± 0.028 | 0.088 ± 0.010 | 0.114 ± 0.030 | 0.110 ± 0.028 | 0.084 ± 0.006 | 0.090 ± 0.018 | 0.093 ± 0.020 | 0.097 ± 0.017 | 0.096 ± 0.013 | 0.093 ± 0.006 | 0.048 ± 0.005 | 0.064 ± 0.025 | 0.044 ± 0.009 | 0.044 ± 0.009 | 0.046 ± 0.013 | 0.049 ± 0.005 | |
| 1-dodecanol | 0.040 ± 0.016 | 0.038 ± 0.011 | 0.041 ± 0.001 | 0.039 ± 0.001 | 0.042 ± 0.005 | 0.037 ± 0.004 | 0.038 ± 0.001 | 0.039 ± 0.003 | 0.037 ± 0.006 | 0.039 ± 0.006 | 0.031 ± 0.011 | 0.026 ± 0.008 | 0.029 ± 0.005 | 0.022 ± 0.009 | 0.023 ± 0.014 | 0.017 ± 0.006 | |
| 1-hexadecanol | 0.070 ± 0.032 | 0.079 ± 0.009 | 0.031 ± 0.003 | 0.029 ± 0.010 | 0.023 ± 0.007 | 0.020 ± 0.006 | 0.026 ± 0.002 | 0.028 ± 0.003 | 0.027 ± 0.001 | 0.031 ± 0.007 | 0.014 ± 0.014 | 0.009 ± 0.006 | 0.006 ± 0.001 | 0.011 ± 0.009 | 0.007 ± 0.002 | 0.007 ± 0.002 | |
| 1-hexanol | 0.136 ± 0.052 | 0.167 ± 0.018 | 0.211 ± 0.004 | 0.966 ± 1.517 | 0.182 ± 0.006 | 0.183 ± 0.006 | 0.185 ± 0.005 | 0.183 ± 0.003 | 0.210 ± 0.007 | 0.218 ± 0.002 | 0.109 ± 0.079 | 0.152 ± 0.016 | 0.158 ± 0.004 | 0.164 ± 0.012 | 0.141 ± 0.039 | 0.120 ± 0.076 | |
| 1-propanol | 0.219 ± 0.098 | 0.346 ± 0.017 | 0.394 ± 0.009 | 0.315 ± 0.174 | 0.323 ± 0.025 | 0.296 ± 0.037 | 0.293 ± 0.024 | 0.267 ± 0.023 | 0.463 ± 0.041 | 0.365 ± 0.016 | 0.499 ± 0.059 | 0.441 ± 0.052 | 0.474 ± 0.079 | 0.487 ± 0.137 | 0.389 ± 0.145 | 0.389 ± 0.193 | |
| 1-tetradecanol | 0.153 ± 0.060 | 0.180 ± 0.015 | 0.118 ± 0.003 | 0.110 ± 0.024 | 0.109 ± 0.016 | 0.090 ± 0.013 | 0.100 ± 0.006 | 0.113 ± 0.011 | 0.110 ± 0.015 | 0.106 ± 0.020 | 0.032 ± 0.006 | 0.041 ± 0.016 | 0.031 ± 0.008 | 0.029 ± 0.020 | 0.027 ± 0.012 | 0.036 ± 0.003 | |
| 2-methyl propan-1-ol | 2.559 ± 1.030 | 3.463 ± 0.228 | 4.287 ± 0.072 | 3.171 ± 2.093 | 3.710 ± 0.199 | 3.645 ± 0.224 | 3.613 ± 0.211 | 3.357 ± 0.178 | 3.713 ± 0.063 | 3.487 ± 0.163 | 3.971 ± 0.181 | 3.628 ± 0.286 | 3.798 ± 0.293 | 3.904 ± 0.678 | 3.303 ± 0.968 | 3.886 ± 0.151 | |
| 2-phenylethanol | 2.467 ± 0.904 | 3.054 ± 0.236 | 3.579 ± 0.023 | 2.664 ± 1.767 | 3.865 ± 0.151 | 3.608 ± 0.196 | 3.800 ± 0.104 | 3.937 ± 0.037 | 2.876 ± 0.182 | 2.966 ± 0.194 | 2.327 ± 0.123 | 2.377 ± 0.123 | 1.771 ± 1.084 | 2.366 ± 0.221 | 1.581 ± 1.115 | 2.314 ± 0.064 | |
| 3-methylbutan-1-ol | 30.67 ± 11.03 | 38.25 ± 2.88 | 45.60 ± 0.20 | 33.74 ± 22.48 | 45.04 ± 1.00 | 46.03 ± 0.30 | 44.96 ± 0.05 | 44.10 ± 0.51 | 47.82 ± 1.46 | 47.14 ± 0.51 | 54.87 ± 1.65 | 55.41 ± 2.66 | 54.02 ± 1.82 | 55.00 ± 2.13 | 46.50 ± 13.34 | 53.19 ± 0.38 | |
| 3-octanol | 0.027 ± 0.010 | 0.032 ± 0.007 | 0.051 ± 0.009 | 0.045 ± 0.019 | 0.042 ± 0.007 | 0.032 ± 0.001 | 0.041 ± 0.008 | 0.040 ± 0.007 | 0.033 ± 0.002 | 0.037 ± 0.002 | 0.023 ± 0.001 | 0.064 ± 0.081 | 0.023 ± 0.005 | 0.024 ± 0.004 | 0.020 ± 0.005 | 0.020 ± 0.005 | |
| 3-phenylpropan-1-ol | 0.310 ± 0.116 | 0.373 ± 0.023 | 0.298 ± 0.010 | 0.232 ± 0.145 | 0.281 ± 0.032 | 0.245 ± 0.031 | 0.267 ± 0.011 | 0.290 ± 0.028 | 0.289 ± 0.036 | 0.302 ± 0.042 | 0.118 ± 0.008 | 0.148 ± 0.028 | 0.344 ± 0.439 | 0.126 ± 0.046 | 0.112 ± 0.035 | 0.117 ± 0.013 | |
| Pent-4-en-1-ol | 0.015 ± 0.011 | 0.029 ± 0.007 | 0.040 ± 0.000 | 0.091 ± 0.102 | 0.036 ± 0.004 | 0.040 ± 0.004 | 0.037 ± 0.003 | 0.038 ± 0.002 | 0.037 ± 0.002 | 0.040 ± 0.005 | 0.032 ± 0.002 | 0.020 ± 0.012 | 0.024 ± 0.009 | 0.027 ± 0.013 | 0.029 ± 0.007 | 0.031 ± 0.003 | |
| Aldehydes | |||||||||||||||||
| 4-hydroxy-3,5-dimethoxybenzaldehyde | 0.166 ± 0.120 | 0.242 ± 0.016 | 0.027 ± 0.012 | 0.012 ± 0.004 | 0.046 ± 0.035 | 0.049 ± 0.012 | 0.068 ± 0.008 | 0.068 ± 0.018 | 0.053 ± 0.010 | 0.054 ± 0.003 | 0.015 ± 0.003 | 0.023 ± 0.018 | 0.015 ± 0.008 | 0.037 ± 0.021 | 0.029 ± 0.010 | 0.029 ± 0.005 | |
| 4-hydroxy-3-methoxybenzaldehyde | 0.022 ± 0.009 | 0.019 ± 0.013 | 0.021 ± 0.003 | 0.029 ± 0.003 | 0.037 ± 0.011 | 0.037 ± 0.016 | 0.048 ± 0.005 | 0.052 ± 0.006 | 0.039 ± 0.007 | 0.038 ± 0.003 | 0.019 ± 0.001 | 0.026 ± 0.005 | 0.020 ± 0.009 | 0.029 ± 0.005 | 0.027 ± 0.008 | 0.029 ± 0.007 | |
| Ketones | |||||||||||||||||
| Cyclopentanone | 0.042 ± 0.015 | 0.055 ± 0.008 | 0.075 ± 0.003 | 0.049 ± 0.030 | 0.071 ± 0.007 | 0.071 ± 0.002 | 0.068 ± 0.001 | 0.069 ± 0.003 | 0.073 ± 0.005 | 0.088 ± 0.026 | 0.068 ± 0.002 | 0.062 ± 0.005 | 0.060 ± 0.011 | 0.061 ± 0.011 | 0.063 ± 0.019 | 0.053 ± 0.030 | |
| Esters | |||||||||||||||||
| Acetic acid 2-phenylethyl ester | 0.310 ± 0.116 | 0.375 ± 0.032 | 0.415 ± 0.019 | 0.322 ± 0.197 | 0.371 ± 0.040 | 0.364 ± 0.035 | 0.359 ± 0.022 | 0.371 ± 0.028 | 0.324 ± 0.027 | 0.340 ± 0.026 | 0.221 ± 0.005 | 0.232 ± 0.020 | 0.215 ± 0.014 | 0.228 ± 0.049 | 0.143 ± 0.099 | 0.209 ± 0.012 | |
| 3-methylbutyl acetate | 0.272 ± 0.100 | 0.353 ± 0.022 | 0.428 ± 0.007 | 0.333 ± 0.183 | 0.416 ± 0.011 | 0.441 ± 0.018 | 0.457 ± 0.025 | 0.450 ± 0.014 | 0.502 ± 0.025 | 0.530 ± 0.057 | 0.392 ± 0.022 | 0.379 ± 0.021 | 0.343 ± 0.170 | 0.415 ± 0.055 | 0.372 ± 0.098 | 0.408 ± 0.023 | |
| Butanedioic acid, diethyl ester | 0.061 ± 0.029 | 0.141 ± 0.004 | 0.121 ± 0.022 | 0.106 ± 0.009 | 0.092 ± 0.011 | 0.097 ± 0.008 | 0.103 ± 0.007 | 0.068 ± 0.006 | 0.084 ± 0.041 | 0.082 ± 0.002 | 0.087 ± 0.008 | 0.081 ± 0.009 | 0.100 ± 0.017 | 0.077 ± 0.023 | 0.083 ± 0.006 | 0.089 ± 0.018 | |
| Ethyl (2S)-2-hydroxypropanoate | 2.033 ± 1.546 | 3.104 ± 0.270 | 3.768 ± 0.039 | 2.752 ± 1.809 | 3.346 ± 0.126 | 3.356 ± 0.121 | 3.357 ± 0.165 | 3.247 ± 0.098 | 3.441 ± 0.031 | 3.451 ± 0.056 | 3.118 ± 0.064 | 2.947 ± 0.155 | 3.040 ± 0.111 | 2.978 ± 0.233 | 2.728 ± 0.804 | 3.029 ± 0.082 | |
| Ethyl (9Z,12Z)-octadeca-9,12-dienoate | 1.850 ± 0.650 | 1.409 ± 1.208 | 0.289 ± 0.044 | 0.260 ± 0.033 | 0.247 ± 0.042 | 0.122 ± 0.085 | 0.181 ± 0.044 | 0.198 ± 0.046 | 0.118 ± 0.080 | 0.149 ± 0.099 | 0.047 ± 0.005 | 0.094 ± 0.045 | 0.046 ± 0.025 | 0.081 ± 0.057 | 0.039 ± 0.028 | 0.047 ± 0.024 | |
| Ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | 0.196 ± 0.069 | 0.220 ± 0.013 | 0.031 ± 0.004 | 0.030 ± 0.012 | 0.031 ± 0.005 | 0.020 ± 0.009 | 0.026 ± 0.008 | 0.030 ± 0.006 | 0.016 ± 0.004 | 0.019 ± 0.010 | 0.019 ± 0.010 | 0.014 ± 0.009 | 0.008 ± 0.001 | 0.015 ± 0.006 | 0.009 ± 0.002 | 0.012 ± 0.008 | |
| Ethyl (Z)-octadec-9-enoate | 0.256 ± 0.094 | 0.288 ± 0.004 | 0.031 ± 0.000 | 0.026 ± 0.012 | 0.029 ± 0.005 | 0.022 ± 0.006 | 0.023 ± 0.003 | 0.025 ± 0.003 | 0.017 ± 0.006 | 0.020 ± 0.007 | 0.009 ± 0.001 | 0.013 ± 0.006 | 0.053 ± 0.086 | 0.015 ± 0.007 | 0.010 ± 0.004 | 0.013 ± 0.007 | |
| Ethyl acetate | 6.65 ± 2.18 | 8.21 ± 0.36 | 10.73 ± 0.51 | 10.65 ± 1.018 | 12.39 ± 1.12 | 12.55 ± 0.32 | 12.18 ± 0.66 | 12.54 ± 0.72 | 11.40 ± 0.91 | 11.01 ± 1.73 | 12.95 ± 0.74 | 12.75 ± 1.89 | 13.20 ± 0.75 | 12.20 ± 1.93 | 12.03 ± 3.55 | 14.47 ± 0.87 | |
| Ethyl butanoate | 0.044 ± 0.017 | 0.061 ± 0.003 | 0.077 ± 0.001 | 0.070 ± 0.018 | 0.084 ± 0.005 | 0.086 ± 0.004 | 0.090 ± 0.007 | 0.090 ± 0.004 | 0.106 ± 0.007 | 0.113 ± 0.020 | 0.097 ± 0.006 | 0.110 ± 0.019 | 0.105 ± 0.008 | 0.105 ± 0.021 | 0.086 ± 0.024 | 0.083 ± 0.029 | |
| Ethyl decanoate | 2.571 ± 0.940 | 3.143 ± 0.087 | 2.948 ± 0.109 | 1.532 ± 1.723 | 2.795 ± 0.254 | 2.507 ± 0.240 | 2.809 ± 0.089 | 2.943 ± 0.146 | 2.365 ± 0.264 | 2.490 ± 0.228 | 1.255 ± 0.031 | 1.347 ± 0.116 | 1.228 ± 0.107 | 1.269 ± 0.278 | 1.132 ± 0.329 | 1.242 ± 0.096 | |
| Ethyl dodecanoate | 1.530 ± 0.549 | 1.830 ± 0.027 | 1.379 ± 0.059 | 1.358 ± 0.153 | 1.313 ± 0.169 | 0.792 ± 0.666 | 1.253 ± 0.069 | 1.349 ± 0.129 | 1.080 ± 0.209 | 1.246 ± 0.287 | 0.427 ± 0.039 | 0.526 ± 0.101 | 0.393 ± 0.261 | 0.354 ± 0.243 | 0.468 ± 0.141 | 0.483 ± 0.090 | |
| Ethyl hexadecanoate | 2.353 ± 0.732 | 2.785 ± 0.027 | 0.700 ± 0.031 | 0.417 ± 0.421 | 0.763 ± 0.139 | 0.576 ± 0.102 | 0.648 ± 0.067 | 0.706 ± 0.096 | 0.420 ± 0.279 | 0.676 ± 0.171 | 0.135 ± 0.036 | 0.233 ± 0.088 | 0.118 ± 0.070 | 0.160 ± 0.071 | 0.125 ± 0.058 | 0.130 ± 0.049 | |
| Ethyl hexanoate | 0.106 ± 0.035 | 0.122 ± 0.014 | 0.154 ± 0.002 | 0.154 ± 0.028 | 0.148 ± 0.005 | 0.152 ± 0.000 | 0.157 ± 0.007 | 0.156 ± 0.005 | 0.133 ± 0.005 | 0.153 ± 0.009 | 0.249 ± 0.040 | 0.218 ± 0.027 | 0.217 ± 0.037 | 0.193 ± 0.051 | 0.168 ± 0.054 | 0.208 ± 0.020 | |
| Ethyl octanoate | 0.621 ± 0.232 | 0.791 ± 0.031 | 0.864 ± 0.031 | 0.665 ± 0.424 | 0.836 ± 0.050 | 0.790 ± 0.045 | 0.866 ± 0.005 | 0.881 ± 0.020 | 0.849 ± 0.072 | 0.897 ± 0.044 | 0.562 ± 0.010 | 0.571 ± 0.014 | 0.557 ± 0.037 | 0.566 ± 0.113 | 0.498 ± 0.138 | 0.552 ± 0.035 | |
| Ethyl propanoate | 0.257 ± 0.089 | 0.389 ± 0.007 | 0.427 ± 0.017 | 0.334 ± 0.192 | 0.463 ± 0.016 | 0.499 ± 0.032 | 0.504 ± 0.026 | 0.492 ± 0.030 | 0.610 ± 0.022 | 0.588 ± 0.079 | 0.778 ± 0.112 | 0.705 ± 0.142 | 0.721 ± 0.098 | 0.675 ± 0.209 | 0.594 ± 0.232 | 0.746 ± 0.109 | |
| Phenols | |||||||||||||||||
| 2,6-ditert-butyl-4-methylphenol | 0.098 ± 0.036 | 0.123 ± 0.007 | 0.125 ± 0.003 | 0.105 ± 0.042 | 0.118 ± 0.007 | 0.113 ± 0.007 | 0.120 ± 0.003 | 0.124 ± 0.005 | 0.095 ± 0.005 | 0.097 ± 0.003 | 0.053 ± 0.001 | 0.056 ± 0.005 | 0.052 ± 0.004 | 0.058 ± 0.009 | 0.047 ± 0.013 | 0.051 ± 0.006 | |
| 2-methoxy-4-methylphenol | 0.033 ± 0.015 | 0.040 ± 0.010 | 0.049 ± 0.001 | 0.067 ± 0.028 | 0.054 ± 0.007 | 0.060 ± 0.006 | 0.059 ± 0.002 | 0.100 ± 0.124 | 0.047 ± 0.009 | 0.051 ± 0.004 | 0.052 ± 0.035 | 0.040 ± 0.009 | 0.034 ± 0.019 | 0.060 ± 0.037 | 0.033 ± 0.011 | 0.035 ± 0.005 | |
| 2-methoxyphenol. + (trans)-3,7-dimethyl-2,6-octadien-1-ol | 0.073 ± 0.028 | 0.089 ± 0.010 | 0.187 ± 0.158 | 0.093 ± 0.012 | 0.211 ± 0.084 | 0.440 ± 0.455 | 0.180 ± 0.101 | 0.176 ± 0.082 | 0.254 ± 0.038 | 0.184 ± 0.110 | 0.081 ± 0.003 | 0.107 ± 0.043 | 0.168 ± 0.175 | 0.249 ± 0.301 | 0.071 ± 0.021 | 0.076 ± 0.001 | |
| 2-methyl-5-propan-2-ylphenol | 0.292 ± 0.111 | 0.420 ± 0.034 | 0.370 ± 0.006 | 0.307 ± 0.140 | 0.380 ± 0.028 | 0.343 ± 0.035 | 0.368 ± 0.009 | 0.399 ± 0.015 | 0.317 ± 0.028 | 0.330 ± 0.031 | 0.197 ± 0.012 | 0.222 ± 0.020 | 0.158 ± 0.089 | 0.206 ± 0.045 | 0.185 ± 0.058 | 0.193 ± 0.010 | |
| 4-prop-2-enylphenol | 0.022 ± 0.010 | 0.024 ± 0.006 | 0.023 ± 0.006 | 0.029 ± 0.016 | 0.022 ± 0.007 | 0.023 ± 0.008 | 0.022 ± 0.008 | 0.020 ± 0.005 | 0.014 ± 0.003 | 0.016 ± 0.003 | 0.016 ± 0.009 | 0.019 ± 0.019 | 0.014 ± 0.008 | 0.015 ± 0.006 | 0.010 ± 0.004 | 0.010 ± 0.002 | |
| Furans | |||||||||||||||||
| 1-(2-furanyl)ethanone | 0.089 ± 0.031 | 0.113 ± 0.008 | 0.142 ± 0.009 | 0.111 ± 0.056 | 0.150 ± 0.011 | 0.149 ± 0.004 | 0.153 ± 0.005 | 0.153 ± 0.008 | 0.153 ± 0.026 | 0.153 ± 0.024 | 0.118 ± 0.002 | 0.111 ± 0.007 | 0.117 ± 0.012 | 0.116 ± 0.011 | 0.105 ± 0.030 | 0.116 ± 0.006 | |
| 2-methyltetrahydrofuran-3-one | 0.051 ± 0.019 | 0.066 ± 0.006 | 0.089 ± 0.002 | 0.091 ± 0.042 | 0.111 ± 0.022 | 0.098 ± 0.043 | 0.105 ± 0.018 | 0.096 ± 0.015 | 0.100 ± 0.004 | 0.102 ± 0.007 | 0.119 ± 0.029 | 0.108 ± 0.015 | 0.112 ± 0.015 | 0.105 ± 0.013 | 0.090 ± 0.026 | 0.098 ± 0.004 | |
| 5-methylfuran-2-carboxaldehyde | 0.506 ± 0.196 | 0.696 ± 0.077 | 0.946 ± 0.078 | 0.925 ± 0.109 | 1.109 ± 0.105 | 1.211 ± 0.098 | 1.221 ± 0.083 | 1.224 ± 0.095 | 1.210 ± 0.084 | 1.214 ± 0.081 | 0.328 ± 0.510 | 0.636 ± 0.490 | 0.996 ± 0.128 | 0.999 ± 0.163 | 0.539 ± 0.424 | 1.024 ± 0.099 | |
| Furan-2-carboxaldehyde | 0.908 ± 0.371 | 1.530 ± 0.240 | 2.072 ± 0.200 | 1.876 ± 0.710 | 2.810 ± 0.282 | 3.328 ± 0.449 | 3.217 ± 0.248 | 3.141 ± 0.295 | 2.807 ± 0.167 | 2.780 ± 0.190 | 2.561 ± 0.182 | 2.466 ± 0.418 | 2.668 ± 0.373 | 2.532 ± 0.526 | 2.385 ± 0.575 | 2.727 ± 0.277 | |
| Terpenes | |||||||||||||||||
| 2-[(2R,5R)-5-methyl-5-vinyltetrahydrofuran-2-yl]propan-2-ol | 0.148 ± 0.053 | 0.185 ± 0.013 | 0.192 ± 0.010 | 0.626 ± 0.871 | 0.166 ± 0.009 | 0.156 ± 0.006 | 0.166 ± 0.003 | 0.172 ± 0.002 | 0.159 ± 0.008 | 0.166 ± 0.003 | 0.102 ± 0.004 | 0.106 ± 0.005 | 0.103 ± 0.006 | 0.107 ± 0.014 | 0.095 ± 0.027 | 0.106 ± 0.011 | |
| 3,7-dimethylocta-1,6-dien-3-ol | 0.340 ± 0.229 | 0.344 ± 0.032 | 0.391 ± 0.009 | 0.356 ± 0.069 | 0.335 ± 0.018 | 0.322 ± 0.022 | 0.333 ± 0.004 | 0.342 ± 0.008 | 0.335 ± 0.024 | 0.341 ± 0.014 | 0.143 ± 0.095 | 0.367 ± 0.312 | 0.192 ± 0.016 | 0.204 ± 0.031 | 0.372 ± 0.416 | 0.146 ± 0.078 | |
| 4-methyl-1-propan-2-ylcyclohex-3-en-1-ol | 0.118 ± 0.082 | 0.166 ± 0.012 | 0.182 ± 0.005 | 0.143 ± 0.080 | 0.166 ± 0.012 | 0.157 ± 0.012 | 0.165 ± 0.004 | 0.171 ± 0.008 | 0.156 ± 0.015 | 0.160 ± 0.012 | 0.115 ± 0.004 | 0.118 ± 0.012 | 0.110 ± 0.012 | 0.116 ± 0.021 | 0.102 ± 0.029 | 0.110 ± 0.008 | |
| 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol | 0.613 ± 0.226 | 0.748 ± 0.065 | 0.807 ± 0.023 | 0.631 ± 0.370 | 0.753 ± 0.049 | 0.707 ± 0.060 | 0.749 ± 0.009 | 0.775 ± 0.026 | 0.726 ± 0.059 | 0.750 ± 0.050 | 0.500 ± 0.015 | 0.515 ± 0.036 | 0.484 ± 0.036 | 0.503 ± 0.079 | 0.446 ± 0.126 | 0.480 ± 0.021 | |
| 3,7-dimethyloct-6-en-1-ol | 0.098 ± 0.029 | 0.123 ± 0.034 | 0.120 ± 0.083 | 0.107 ± 0.072 | 0.134 ± 0.008 | 0.089 ± 0.064 | 0.104 ± 0.057 | 0.114 ± 0.054 | 0.106 ± 0.066 | 0.136 ± 0.015 | 0.078 ± 0.003 | 0.071 ± 0.035 | 0.071 ± 0.015 | 0.083 ± 0.015 | 0.071 ± 0.021 | 0.076 ± 0.006 | |
| (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol | 0.196 ± 0.074 | 0.226 ± 0.014 | 0.126 ± 0.001 | 0.107 ± 0.052 | 0.118 ± 0.017 | 0.093 ± 0.021 | 0.103 ± 0.008 | 0.115 ± 0.013 | 0.106 ± 0.015 | 0.110 ± 0.018 | 0.026 ± 0.011 | 0.044 ± 0.023 | 0.031 ± 0.007 | 0.032 ± 0.017 | 0.032 ± 0.012 | 0.035 ± 0.006 | |
| Divers | |||||||||||||||||
| 3-methylpent-2-ene | 0.250 ± 0.100 | 0.317 ± 0.032 | 0.368 ± 0.010 | 0.274 ± 0.171 | 0.322 ± 0.021 | 0.299 ± 0.015 | 0.247 ± 0.149 | 0.329 ± 0.013 | 0.342 ± 0.019 | 0.354 ± 0.011 | 0.302 ± 0.006 | 0.297 ± 0.014 | 0.290 ± 0.021 | 0.279 ± 0.043 | 0.249 ± 0.077 | 0.289 ± 0.009 | |
| NI (184 PM) | 0.280 ± 0.106 | 0.344 ± 0.030 | 0.375 ± 0.007 | 0.288 ± 0.177 | 0.353 ± 0.021 | 0.325 ± 0.014 | 0.355 ± 0.010 | 0.371 ± 0.010 | 0.362 ± 0.025 | 0.374 ± 0.023 | 0.207 ± 0.010 | 0.223 ± 0.026 | 0.192 ± 0.022 | 0.206 ± 0.039 | 0.188 ± 0.055 | 0.203 ± 0.010 | |
| Lactones | |||||||||||||||||
| 5-methyl-3H-furan-2-one | 0.220 ± 0.083 | 0.271 ± 0.031 | 0.317 ± 0.005 | 0.251 ± 0.122 | 0.234 ± 0.104 | 0.218 ± 0.122 | 0.293 ± 0.022 | 0.298 ± 0.011 | 0.334 ± 0.010 | 0.329 ± 0.006 | 0.211 ± 0.004 | 0.209 ± 0.011 | 0.203 ± 0.010 | 0.214 ± 0.015 | 0.180 ± 0.053 | 0.203 ± 0.009 | |
Table 4.
General Discriminant Analysis Classification table according to barrel regions.
| Real Regiona | Percent of correct classification | Predicted Regiona |
|||
|---|---|---|---|---|---|
| I | II | III | IV | ||
| I | 86.7 | 13 | 0 | 2 | 0 |
| II | 81.3 | 3 | 13 | 0 | 0 |
| III | 92.3 | 1 | 0 | 12 | 0 |
| IV | 68.8 | 2 | 3 | 0 | 11 |
| Total | 81.7 | 19 | 16 | 14 | 11 |
a
Region: I, Allier; II, Limousin; III, Tronçais; IV, Centre de la France.
Table 5.
Tests of Significance of Squared Mahalanobis Distances (F tests with 8 and 49° of freedom) according to barrel origins. Sigma-restricted parameterization.
| Regiona | Regiona |
|||||
|---|---|---|---|---|---|---|
| I |
II |
III |
||||
| F | p | F | p | F | p | |
| II | 4.518 | 0.000 | ||||
| III | 5.536 | 0.000 | 15.625 | 0.000 | ||
| IV | 8.524 | 0.000 | 7.111 | 0.000 | 13.970 | 0.000 |
a
Region: I, Allier; II, Limousin; III, Tronçais; IV, Centre de la France.
Table 6.
General discriminant analysis statistics for each tequila sample according to barrel origin (n = 60).
| Sampleb | Real Regiona | Region of Classification | Probability of classification according to Regiona |
|||
|---|---|---|---|---|---|---|
| I | II | III | IV | |||
| I,2 | I | I | 0.879 | 0.108 | 0.012 | 0.002 |
| I,4 | I | I | 0.682 | 0.061 | 0.009 | 0.248 |
| I,4 | I | I | 0.987 | 0.011 | 0.000 | 0.001 |
| *I,5 | I | III | 0.370 | 0.114 | 0.512 | 0.004 |
| I,6 | I | I | 0.914 | 0.066 | 0.019 | 0.000 |
| I,7 | I | I | 0.937 | 0.053 | 0.010 | 0.000 |
| I,16 | I | I | 0.869 | 0.104 | 0.026 | 0.001 |
| I,18 | I | I | 0.446 | 0.424 | 0.022 | 0.107 |
| I,20 | I | I | 0.731 | 0.111 | 0.003 | 0.155 |
| I,22 | I | I | 0.624 | 0.289 | 0.031 | 0.055 |
| I,24 | I | I | 0.517 | 0.459 | 0.001 | 0.024 |
| I,26 | I | I | 0.966 | 0.005 | 0.029 | 0.000 |
| *I,28 | I | III | 0.327 | 0.001 | 0.670 | 0.002 |
| I,30 | I | I | 0.855 | 0.011 | 0.133 | 0.002 |
| I,32 | I | I | 0.920 | 0.032 | 0.045 | 0.003 |
| *II,2 | II | I | 0.687 | 0.307 | 0.001 | 0.004 |
| II,4 | II | II | 0.057 | 0.820 | 0.000 | 0.123 |
| II,6 | II | II | 0.024 | 0.832 | 0.000 | 0.144 |
| II,8 | II | II | 0.001 | 0.998 | 0.000 | 0.001 |
| II,10 | II | II | 0.014 | 0.985 | 0.000 | 0.001 |
| II,12 | II | II | 0.136 | 0.862 | 0.000 | 0.002 |
| II,14 | II | II | 0.018 | 0.979 | 0.000 | 0.004 |
| II,16 | II | II | 0.118 | 0.877 | 0.000 | 0.004 |
| II,18 | II | II | 0.010 | 0.983 | 0.000 | 0.007 |
| II,20 | II | II | 0.154 | 0.721 | 0.001 | 0.124 |
| *II,22 | II | I | 0.775 | 0.184 | 0.018 | 0.023 |
| II,24 | II | II | 0.004 | 0.972 | 0.000 | 0.024 |
| II,26 | II | II | 0.236 | 0.748 | 0.001 | 0.014 |
| II,28 | II | II | 0.000 | 0.993 | 0.000 | 0.006 |
| *II,30 | II | I | 0.921 | 0.033 | 0.042 | 0.003 |
| II,32 | II | II | 0.103 | 0.813 | 0.000 | 0.083 |
| III,2 | III | III | 0.061 | 0.000 | 0.925 | 0.013 |
| III,6 | III | III | 0.069 | 0.004 | 0.918 | 0.009 |
| III,8 | III | III | 0.029 | 0.000 | 0.970 | 0.001 |
| III,10 | III | III | 0.018 | 0.000 | 0.981 | 0.000 |
| III,14 | III | III | 0.000 | 0.000 | 1.000 | 0.000 |
| III,16 | III | III | 0.004 | 0.000 | 0.996 | 0.000 |
| III,18 | III | III | 0.001 | 0.000 | 0.999 | 0.000 |
| III,20 | III | III | 0.001 | 0.000 | 0.999 | 0.000 |
| III,24 | III | III | 0.331 | 0.002 | 0.665 | 0.002 |
| III,26 | III | III | 0.014 | 0.000 | 0.986 | 0.000 |
| III,28 | III | III | 0.003 | 0.000 | 0.997 | 0.000 |
| *III,30 | III | I | 0.963 | 0.006 | 0.030 | 0.000 |
| III,32 | III | III | 0.432 | 0.003 | 0.563 | 0.001 |
| *IV,2 | IV | I | 0.520 | 0.215 | 0.072 | 0.194 |
| *IV,4 | IV | II | 0.249 | 0.379 | 0.000 | 0.371 |
| IV,6 | IV | IV | 0.000 | 0.000 | 0.000 | 1.000 |
| IV,4 | IV | IV | 0.001 | 0.001 | 0.000 | 0.998 |
| IV,10 | IV | IV | 0.226 | 0.154 | 0.296 | 0.325 |
| IV,12 | IV | IV | 0.000 | 0.000 | 0.000 | 1.000 |
| IV,14 | IV | IV | 0.046 | 0.005 | 0.002 | 0.947 |
| IV,16 | IV | IV | 0.014 | 0.007 | 0.002 | 0.976 |
| IV,18 | IV | IV | 0.008 | 0.007 | 0.000 | 0.985 |
| *IV,20 | IV | II | 0.017 | 0.577 | 0.000 | 0.406 |
| *IV,22 | IV | II | 0.007 | 0.727 | 0.000 | 0.266 |
| IV,24 | IV | IV | 0.000 | 0.000 | 0.000 | 1.000 |
| IV,26 | IV | IV | 0.004 | 0.038 | 0.000 | 0.958 |
| IV,28 | IV | IV | 0.000 | 0.000 | 0.000 | 1.000 |
| IV,30 | IV | IV | 0.004 | 0.219 | 0.000 | 0.777 |
| *IV,32 | IV | I | 0.482 | 0.257 | 0.015 | 0.246 |
a
Region: I, Allier; II, Limousin; III, Tronçais; IV, Centre de la France.
b
Sample expressed as R,W: Region, maturation time in weeks, samples marked with * were misclassified.
Table 7.
General Discriminant Analysis Classification table according to Tequilas maturation time (weeks).
| Real Maturation time (weeks) | Percent of correct classification | Maturation time (weeks) |
|||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | 24 | 26 | 28 | 30 | 32 | ||
| 2 | 100.0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 4 | 100.0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 6 | 100.0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 8 | 75.0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 10 | 100.0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 100.0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 75.0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 |
| 24 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 |
| 26 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 |
| 28 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 |
| 30 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
| 32 | 100.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 |
| Total | 96.7 | 4 | 3 | 4 | 3 | 4 | 4 | 3 | 4 | 4 | 4 | 3 | 4 | 4 | 4 | 4 | 4 |
Table 8.
Tests of Significance of Squared Mahalanobis Distances (F tests with 24 and 21° of freedom) according to the maturation time (weeks). Sigma-restricted parameterization.
| Maturation time (weeks) | Maturation time (weeks) |
|||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2 |
4 |
6 |
8 |
10 |
12 |
14 |
16 |
18 |
20 |
22 |
24 |
26 |
28 |
30 |
||||||||||||||||
| F | p | F | p | F | p | F | p | F | p | F | p | F | p | F | p | F | p | F | p | F | p | F | p | F | p | F | p | F | p | |
| 4 | 17.53 | 0.000 | ||||||||||||||||||||||||||||
| 6 | 273.64 | 0.000 | 198.09 | 0.000 | ||||||||||||||||||||||||||
| 8 | 309.11 | 0.000 | 218.57 | 0.000 | 0.32 | 0.996 | ||||||||||||||||||||||||
| 10 | 331.28 | 0.000 | 217.48 | 0.000 | 13.38 | 0.000 | 15.34 | 0.000 | ||||||||||||||||||||||
| 12 | 268.99 | 0.000 | 178.61 | 0.000 | 14.37 | 0.000 | 15.66 | 0.000 | 1.26 | 0.297 | ||||||||||||||||||||
| 14 | 321.35 | 0.000 | 211.93 | 0.000 | 13.01 | 0.000 | 14.78 | 0.000 | 1.12 | 0.403 | 1.08 | 0.433 | ||||||||||||||||||
| 16 | 333.82 | 0.000 | 216.96 | 0.000 | 18.47 | 0.000 | 21.01 | 0.000 | 1.41 | 0.214 | 1.08 | 0.429 | 0.96 | 0.539 | ||||||||||||||||
| 18 | 353.74 | 0.000 | 245.71 | 0.000 | 38.03 | 0.000 | 45.66 | 0.000 | 36.10 | 0.000 | 35.63 | 0.000 | 36.98 | 0.000 | 40.20 | 0.000 | ||||||||||||||
| 20 | 349.61 | 0.000 | 245.99 | 0.000 | 38.16 | 0.000 | 46.07 | 0.000 | 43.44 | 0.000 | 42.94 | 0.000 | 43.63 | 0.000 | 48.42 | 0.000 | 1.90 | 0.070 | ||||||||||||
| 22 | 140.98 | 0.000 | 87.35 | 0.000 | 84.26 | 0.000 | 92.27 | 0.000 | 77.56 | 0.000 | 60.26 | 0.000 | 78.94 | 0.000 | 80.53 | 0.000 | 79.42 | 0.000 | 86.81 | 0.000 | ||||||||||
| 24 | 218.75 | 0.000 | 133.76 | 0.000 | 105.73 | 0.000 | 119.98 | 0.000 | 89.48 | 0.000 | 69.74 | 0.000 | 92.51 | 0.000 | 91.31 | 0.000 | 75.95 | 0.000 | 86.44 | 0.000 | 7.76 | 0.000 | ||||||||
| 26 | 222.05 | 0.000 | 135.85 | 0.000 | 105.70 | 0.000 | 120.00 | 0.000 | 88.85 | 0.000 | 69.03 | 0.000 | 91.65 | 0.000 | 90.45 | 0.000 | 75.55 | 0.000 | 86.23 | 0.000 | 7.54 | 0.000 | 1.02 | 0.486 | ||||||
| 28 | 188.75 | 0.000 | 115.41 | 0.000 | 94.61 | 0.000 | 106.51 | 0.000 | 82.16 | 0.000 | 61.75 | 0.000 | 83.16 | 0.000 | 83.70 | 0.000 | 81.72 | 0.000 | 91.72 | 0.000 | 2.73 | 0.012 | 4.73 | 0.000 | 4.59 | 0.000 | ||||
| 30 | 199.05 | 0.000 | 122.84 | 0.000 | 89.97 | 0.000 | 101.32 | 0.000 | 77.11 | 0.000 | 59.05 | 0.000 | 79.22 | 0.000 | 79.69 | 0.000 | 70.11 | 0.000 | 79.83 | 0.000 | 4.48 | 0.000 | 3.25 | 0.004 | 3.57 | 0.002 | 2.42 | 0.022 | ||
| 32 | 174.78 | 0.000 | 106.01 | 0.000 | 101.32 | 0.000 | 113.93 | 0.000 | 91.89 | 0.000 | 70.21 | 0.000 | 93.20 | 0.000 | 94.35 | 0.000 | 86.98 | 0.000 | 96.14 | 0.000 | 1.32 | 0.263 | 4.38 | 0.001 | 4.48 | 0.000 | 1.30 | 0.274 | 2.53 | 0.018 |
Table 9.
General discriminant analysis statistics for each tequila sample according to the maturation time (n = 60).
| Samplea | Real maturation time (weeks) | Maturation time (weeks) Classification | Probability of classification according to maturation time (weeks) |
|||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | 24 | 26 | 28 | 30 | 32 | |||
| I,2 | 2 | 2 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,4 | 4 | 4 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,4 | 8 | 8 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,5 | 10 | 10 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,6 | 12 | 12 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,7 | 14 | 14 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,16 | 16 | 16 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,18 | 18 | 18 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,20 | 20 | 20 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,22 | 22 | 22 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,24 | 24 | 24 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I,26 | 26 | 26 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 |
| I,28 | 28 | 28 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 |
| I,30 | 30 | 30 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.99 | 0.00 |
| I,32 | 32 | 32 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 |
| II,2 | 2 | 2 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,4 | 4 | 4 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,6 | 6 | 6 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| *II,8 | 8 | 6 | 0.00 | 0.00 | 0.71 | 0.29 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,10 | 10 | 10 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,12 | 12 | 12 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| *II,14 | 14 | 12 | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.44 | 0.11 | 0.44 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,16 | 16 | 16 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.02 | 0.28 | 0.71 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,18 | 18 | 18 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,20 | 20 | 20 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,22 | 22 | 22 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,24 | 24 | 24 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| II,26 | 26 | 26 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.19 | 0.81 | 0.00 | 0.00 | 0.00 |
| II,28 | 28 | 28 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 |
| II,30 | 30 | 30 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 |
| II,32 | 32 | 32 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 |
| III,2 | 2 | 2 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| III,6 | 6 | 6 | 0.00 | 0.00 | 0.98 | 0.02 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| III,8 | 8 | 8 | 0.00 | 0.00 | 0.16 | 0.84 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| III,10 | 10 | 10 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| III,14 | 14 | 14 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| III,16 | 16 | 16 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| III,18 | 18 | 18 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| III,20 | 20 | 20 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| III,24 | 24 | 24 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.80 | 0.20 | 0.00 | 0.00 | 0.00 |
| III,26 | 26 | 26 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.99 | 0.00 | 0.00 | 0.00 |
| III,28 | 28 | 28 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.91 | 0.00 | 0.09 |
| III,30 | 30 | 30 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 |
| III,32 | 32 | 32 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 |
| IV,2 | 2 | 2 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,4 | 4 | 4 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,6 | 6 | 6 | 0.00 | 0.00 | 0.96 | 0.04 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,4 | 8 | 8 | 0.00 | 0.00 | 0.07 | 0.93 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,10 | 10 | 10 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,12 | 12 | 12 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,14 | 14 | 14 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,16 | 16 | 16 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,18 | 18 | 18 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,20 | 20 | 20 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,22 | 22 | 22 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,24 | 24 | 24 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| IV,26 | 26 | 26 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 | 0.00 |
| IV,28 | 28 | 28 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 | 0.00 |
| IV,30 | 30 | 30 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 | 0.00 |
| IV,32 | 32 | 32 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.00 |
a
Sample expressed as R,W: Region, maturation time in weeks, samples marked with * were misclassified.
2. Experimental design, materials, and methods
2.1. Tequila samples
Tequila samples were obtained as described before [2]. One batch of 100% Agave Silver tequila directly obtained from distillation stage, 40% alcohol v/v, provided by a Tequila company (Jalisco, México) was placed in new oak barrels with a capacity of 230–240 L of 4 different French regions: Allier (Region I, RI), Limousin (Region II, RII), Tronçais (Region III, RIII), and Centre de la France (Region IV, RIV) (Fig. 1). All the oak barrels were made with the same cooperage method and were conditioned at the origin with medium intensity toasting (no more data were provided for the distillery). Four barrels from each region (n = 16) were filled with the tequila and maturated in the Tequila's company cellar under darkness (18 ± 5 °C and 50 ± 5% of relative humidity). Then, a 1 L sample was obtained from each barrel every 2 weeks until a final time of 32 weeks. Samples for each region at each sampling point were homogenized given one batch of 4 L for each region and sampling point. This method was selected instead of having 4 × 1 L samples since in Tequila's distilleries tequila from barrels filled with the same batch is mixed to obtain a homogeneous final product.
Fig. 1.
French barrels origin regions. Region: I, Allier; II, Limousin; III, Tronçais; IV, Centre de la France.
2.2. Volatile compounds analysis
Minor volatile compounds were extracted according to the methodology reported before [3]. First, the sample's alcohol content was adjusted to 30 mL of ethanol/100 mL by adding distilled water and ethanol content was verified with calibrated alcoholometer (Dujardin-Salleron, Paris) with the Gay-Lussac scale at 15 °C. Then 0.2 g of NaCl (A.C.S. J.T. Baker, Phillipsburg, NJ) was added to 325 mL of the alcohol adjusted sample and volatiles were extracted with 45 mL of a mixture of pentane/dichloromethane 3:1 (v/v) (HPLC, Fisher, Leicester, U.K.). After 5 min agitation, was let to stand until organic layer complete separation. The organic layer was recovered and dried with anhydrous Na2SO4 (Mallinckrodt, Paris, USA). Extracts were concentrated in a Kuderna-Danish device until a final volume of 0.4 mL, placed in suitable tight closed vials and kept at −40 °C until analysis. All the samples were extracted twice.
2.3. Gas chromatographic analysis (GC-MS)
Extracts were analyzed twice by gas chromatography in a gas chromatograph HP 5890 Series II (Hewlett-Packard, Palo Alto, USA) coupled to a mass detector (HP 5972), with a capillary DB-Wax polyethylene glycol column (30 m × 0.25 mm ID × 0.25 mm thickness, Hewlett-Packard). The oven program was 40 °C, 5 min, then increased at 2.5 °C/min until 220 °C and held for 35 min. Injector and detector temperatures were kept at 220 °C and 260 °C, respectively. A sample volume of 0.5 mL was automatically injected using helium as carrier gas at 0.8 mL/min and a 60:1 split ratio was used. The total ion chromatograms (TIC), as well as the mass spectra, were acquired in the electron impact (EI) mode at 70 eV and traced at 1.6 scans/s.
Compounds were tentatively identified by comparing the spectrum of each compound with the Wiley 175L spectra library. Identity was confirmed by comparing with reference standards (Sigma-Aldrich, St. Louis, MO, USA) with a purity >98% and/or by comparison with the Kovats index reported in the literature and by consulting bibliographical references of tequila and other spirits whose volatile composition has been studied in columns similar to the one used in the methodology of this study.
The quantification was performed with the percent area quantification method after subtraction of solvents area. This method was selected because chromatograms were too complex to add an internal standard.
2.4. Statistical analysis
The obtained dataset was analyzed using STATISTICA v13 (TIBCO Software Inc, USA). General Discriminant Analysis (GDA) was applied to the obtained datasets (Table 2, Table 3) to identify the compounds that made it possible to discriminate tequila samples according to the barrel origin region and to the maturation time. Forward or backward stepwise methods (p inclusion 0.05, p exclusion 0.05) were applied with the purpose of minimize the model size. The selected variables were those with a significant (p < 0.05) F value.
Acknowledgments
J.E. López-Ramírez would like to thank Consejo Nacional de Ciencia y Tecnología (CONACYT, Mexico) for the given scholarship toward the realization of this work. The authors would like to thank Tequila Herradura Inc., as well as Ph.D. M. Cedeño Cruz and Ph.D. J. Alvarez-Jacobs who kindly facilitated the samples, barrels and tequila's cellar during the experimental period of this project.
Conflict of Interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
References
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