TY - JOUR

T1 - Miniaturized analytical method to evaluate the profile of biogenic volatile organic compounds from Spanish tree species by gas chromatography coupled to mass spectrometry and chemometric tools

AU - Fuente-Ballesteros, Adrián

AU - Ares, Ana M.

AU - Bernal, José

AU - Valverde, Silvia

N1 - Publisher Copyright: © 2025 The Author(s)

PY - 2025/5

Y1 - 2025/5

N2 - A novel miniaturized analytical method has been optimized to study the biogenic volatile organic compounds (BVOCs) profile from tree leaves using headspace solid-phase microextraction gas chromatography-quadrupole time-of-flight spectrometry (HS-SPME-GC-QTOF-MS). Several parameters were tested, and a 50/30 µm DVB/CAR/PDMS SPME fiber, 0.20 g of sample, extraction and desorption times of 45 and 3 mins, respectively, were selected as the optimal conditions. Subsequently, 42 samples from Ávila (Spain) were evaluated including conifers (Pinus sylvestris and Juniperus oxycedrus) and broadleaf species (Quercus ilex and Quercus pyrenaica). More than 100 different BVOCs were tentatively identified with a matching degree >85 % in the NIST library. Total compounds were categorized into 12 main groups, where sesquiterpenoids, hydrocarbons, and alcohols were the dominant family groups. Moreover, a variety of chemometric tools were applied to enable data differentiation and potential classification of samples. Principal component analysis revealed that the BVOCs produced by different tree species exhibit distinct profiles, forming three well-defined clusters, while hierarchical cluster analysis indicated that the composition is influenced by the season, and sampling height. Finally, the method was classified as environmentally friendly according to the green analytical metrics and evaluated as practical by the blue applicability grade index.

AB - A novel miniaturized analytical method has been optimized to study the biogenic volatile organic compounds (BVOCs) profile from tree leaves using headspace solid-phase microextraction gas chromatography-quadrupole time-of-flight spectrometry (HS-SPME-GC-QTOF-MS). Several parameters were tested, and a 50/30 µm DVB/CAR/PDMS SPME fiber, 0.20 g of sample, extraction and desorption times of 45 and 3 mins, respectively, were selected as the optimal conditions. Subsequently, 42 samples from Ávila (Spain) were evaluated including conifers (Pinus sylvestris and Juniperus oxycedrus) and broadleaf species (Quercus ilex and Quercus pyrenaica). More than 100 different BVOCs were tentatively identified with a matching degree >85 % in the NIST library. Total compounds were categorized into 12 main groups, where sesquiterpenoids, hydrocarbons, and alcohols were the dominant family groups. Moreover, a variety of chemometric tools were applied to enable data differentiation and potential classification of samples. Principal component analysis revealed that the BVOCs produced by different tree species exhibit distinct profiles, forming three well-defined clusters, while hierarchical cluster analysis indicated that the composition is influenced by the season, and sampling height. Finally, the method was classified as environmentally friendly according to the green analytical metrics and evaluated as practical by the blue applicability grade index.

KW - Biogenic volatile organic compound

KW - BVOCs

KW - Green chemistry

KW - HS-SPME-GC-QTOF-MS

KW - Profiling

KW - Tree leave

KW - Volatiles

KW - Chemistry

UR - https://www.scopus.com/pages/publications/85217892705

U2 - 10.1016/j.jcoa.2025.100208

DO - 10.1016/j.jcoa.2025.100208

M3 - Journal articles

AN - SCOPUS:85217892705

VL - 7

JO - Journal of Chromatography Open

JF - Journal of Chromatography Open

SN - 2772-3917

M1 - 100208

ER -