A high-resolution Orbitrap Mass spectral library for trace volatile compounds in fruit wines

Area of Science:

• Food Science
• Analytical Chemistry
• Sensory Science

Background:

• Fruit wine aroma is crucial for sensory quality, influenced by numerous volatile compounds.
• Qualitative determination of trace volatile compounds in fruit wines presents significant analytical challenges.
• High-resolution mass spectrometry (GC-Orbitrap-MS) offers potential but requires a specialized spectral library.

Purpose of the Study:

• To develop a comprehensive high-resolution mass spectral library for volatile compounds in fruit wines.
• To enhance the accuracy of qualitative analysis of trace volatile compounds in fruit wines.
• To provide a foundational resource for understanding fruit wine aroma profiles.

Main Methods:

• Development of a high-resolution mass spectral library encompassing 76 volatile compounds.
• Inclusion of detailed spectral data: HRMS spectrum, exact ion fragment, relative abundance, retention indices (RI), CAS number, chemical structure, aroma description, and aroma threshold.
• Creation of a publicly accessible database website (Food Flavor Laboratory, http://foodflavorlab.cn/) for the library.

Main Results:

• Successfully identified volatile compounds in 16 different fruit wines (blueberry, goji berry, hawthorn) using the developed HRMS library.
• The library facilitated accurate qualitative determination of trace volatile compounds, overcoming previous limitations.
• The database provides a valuable, centralized resource for researchers in food flavor analysis.

Conclusions:

• The developed high-resolution mass spectral library is essential for accurate GC-Orbitrap-MS analysis of volatile compounds in fruit wines.
• This resource significantly advances the understanding of trace volatile compounds contributing to fruit wine aroma.
• The findings lay the groundwork for further research into fruit wine quality and flavor profiling.