DOI: 10.5281/zenodo.18184033
title: Dataset 1 for LUC24117 (COST Action CA22161 - FLAVOURsome): UHPLC-HRMS/MS metabolomic fingerprinting of rapeseed protein samples after 'green' solvent extraction

description: ______About the dataset______

Dynamic climate change and a growing world population are escalating the demands for restructuring the composition of the world's food basket. A major trend in developed countries is the continuous increase in the proportion of plant-based foods and the progressive reduction of foods made from animal proteins such as meat and milk. One of the key factors in this context is the considerable ecological burden or carbon footprint of livestock production (greenhouse gas emissions, etc.), but also the higher energy requirements. By-products of rapeseed and sunflower seed processing with the exception of soya beans are one of the most promising sources of plant proteins, so far only limitedly used in Europe. Protein concentrates obtained by wet extraction contain up to 70% protein, but also other co-isolated components derived from input material. These are not only substances with antinutritional effect, but unfortunately also a number of secondary metabolites, such as selected polyphenols and tannins. They cause undesirable off-flavours, especially bitter or astringent, which can be further introduced into foods made from protein concentrates. In the respect of undesirable sensory properties of plant protein concentrates, they are the main reason and barrier for acceptance of animal food substitutes by consumers. The generated data, associated with the LUC24117 project under the framework of COST Action CA 22161 "Future of plant-based food: Bridging the gap of new proteins and FLAVOURsome" aimed to address the preparation of protein concentrates prepared from expeller cake and extraction meal obtained by 'green' industrial technologies, without the use of (non-renewable) hexane, a common solvent in conventional industrial extractions. The use of 2-methyloxolane, a renewable solvent from lignocellulosic wastes (e.g. seed hulls), was tested on a laboratory scale. 

 

______Methods of data collection______

*Sample preparation

Samples of homogenised source rapeseed seeds (labelled 359–380), associated expeller cakes, extraction meals obtained by either hexane extraction or 2-methyloxolane extraction, and meal samples with subsequent ethanol extraction were all extracted with a methanol / water (8:2 v/v) solution. These samples were then centrifuged (10,000 rpm; 5 min; 5 °C), and the supernatant was directly injected into an ultrahigh-performance liquid chromatography (UHPLC) system coupled to tandem high-resolution tandem mass spectrometry (HRMS/MS). Additionally, ‘molasses’ from the ethanol extractions were analysed with direct injection.

 

*Sample analysis

**UHPLC: Dionex UltiMate 3000 RS (Thermo Fisher Scientific, Waltham, USA)

**Mobile phase: dH2O (A) and methanol (B), both containing 5 mM ammonium formate and 0.1 % formic acid

**HRMS/MS: TripleTOF® 6600 quadrupole time-of-flight (Q-TOF) (AB SCIEX, Framingham, USA)

**Ion source: electrospray (ESI)

**Source voltage: +5 kV / -4.5 kV

**Acquisition mode: DDA

**Mass range: 100-1,200 m/z (MS1)

 

______Methods of data processing______

The dataset contains only raw data, therefore no processing is described.

 

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______File name structure_____

Raw data files are contained in 2025-07-09_COST_Flavoursome_D1.zip archive with the following naming structure:

YYYY-MM-DD_COST_Flavoursome_XX_PPP_NNN

*YYYY-MM-DD – date of data acquisition in ‘year-month-day’ format

*COST_Flavoursome – project name

*XX – dataset label (D1 = Dataset 1)

*PPP – data acquisition polarity (POS = positive; NEG = negative)

*NNN – sample injection order (4 char.)

* Example: 2025-07-09_COST_Flavoursome_D1_NEG_001.wiff

 

______File formats______

*Raw data files – AB SCIEX .wiff and .wiff.scan

*Tabular data - converted from .xlsx to .csv

*Text documents - converted from .docx to .txt

 

______SW necessary to open files______

*Raw .wiff and .wiff.scan files can be opened in SCIEX OS 1.5 (AB SCIEX, Framingham, USA)

*.csv files can be opened in text editors or Excel (Microsoft, USA)

*.txt files can be opened in text editors

 

______Date formats______

*YYYY-MM-DD

*HH-MM-SS 24hr format

 

______Units and abbreviations______

*All chromatograms are in time (min) vs abundance

*All MS spectra are in m/z vs abundance

 

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______Dataset structure and List of files______

2025-07-09_COST_Flavoursome_D1.zip archive:

UHPLC-HRMS/MS raw files obtained in negative polarity (342 files)

2025-07-09_COST_Flavoursome_D1_NEG_001.wiff

2025-07-09_COST_Flavoursome_D1_NEG_001.wiff.scan

2025-07-09_COST_Flavoursome_D1_NEG_002.wiff

2025-07-09_COST_Flavoursome_D1_NEG_002.wiff.scan

…

2025-07-09_COST_Flavoursome_D1_NEG_171.wiff

2025-07-09_COST_Flavoursome_D1_NEG_171.wiff.scan

 

UHPLC-HRMS/MS raw files obtained in positive polarity (342 files)

2025-07-09_COST_Flavoursome_D1_POS_001.wiff

2025-07-09_COST_Flavoursome_D1_POS_001.wiff.scan

2025-07-09_COST_Flavoursome_D1_POS_002.wiff

2025-07-09_COST_Flavoursome_D1_POS_002.wiff.scan

…

2025-07-09_COST_Flavoursome_D1_POS_171.wiff

2025-07-09_COST_Flavoursome_D1_POS_171.wiff.scan

 

Sample metadata: Metadata_D1.csv

 

ReadMe file: ReadMeFile_D1.txt