This readme file was generated on 2024-01-12 by Elin Alexandersson


GENERAL INFORMATION

Title of Dataset: NMR spectra of oilseed rape (Brassica napus) root exudates

Author Information

Name: Elin Alexandersson
ORCID: 0000-0002-9375-8894
Institution: Swedish University of Agricultural Sciences
Address: Biocentrum, Almas allé 5, Box 7015, 750 07 UPPSALA, Sweden
Email: elin.alexandersson@slu.se

Name: Hanna E. Röhnisch
Institution: Swedish University of Agricultural Sciences
Address: Biocentrum, Almas allé 5, Box 7015, 750 07 UPPSALA, Sweden
Email: hanna.eriksson.rohnisch@slu.se


Date of data collection: March 2021 - May 2022


SHARING/ACCESS INFORMATION

Licence: CC-BY 4.0

Associated publication: Elin Alexandersson, Corine Sandström, Johan Meijer, Gustav Nestor, Anders Broberg & Hanna E. Röhnisch (2024) Extended Automated Quantification Algorithm (AQuA) for targeted 1H NMR metabolomics of highly complex samples: Application to plant root exudates. Metabolomics, 20, 11. https://doi.org/10.1007/s11306-023-02073-z



DATA & FILE OVERVIEW

DESCRIPTION OF DATA INCLUDED IN NMR_spectra.zip

NMR spectrometer: Bruker Avance III 600 MHz with a 5 mm 1H/13C/15N/31P inverse detection cryoprobe equipped with a z gradient
Data program: Topspin version 3.5
Solvent: D2O
Temperature: 25 °C


- Comparison_methods
NMR spectra of aliquots of the same pooled oilseed rape root exudate sample subjected to different sample preparation methods and NMR experiments. All samples are dissolved in D2O.
	2: Ultrafiltration through 3 kDa filter
	4: Filtration through SPE C18 column - aqueous eluate
	6: Filtration through SPE C18 column - methanolic eluate
	8: Intact sample
	34: Intact sample, 1D-diffusion experiment
	50: Intact sample, CPMG experiment


- Root_exudates
NMR spectra of root exudates collected from the following spring varieties of oilseed rape:
	Akilah
	Atora
	Contra CL
	Crotora
	Django
	Fergus
	Greta
	Herakles
	Kalla
	Katinka
	Lagonda
	Lakritz
	Lexus
	Majong
	Mercedes
	Parcours
	Phantom
	Picard
	Solar CL
	SW Z2912 CL
	Tempo
	Valdivia
Data from different varieties are in separate folders, all with "RE_nov_" before the variety name.

Root exudates from 8 plantlets of the same variety were collected in one plastic tube. Several biological replicates were performed in parallel (denoted 1, 2, 3...). Before NMR analysis, the contents of two plastic tubes (i.e. exudates from 16 seedlings) were pooled to obtain sufficiently concentrated samples. This is indicated in the "title" file of each subfolder.
As an example, folder RE_nov_Akilah contains two subfolders:
	2. Title: "Akilah 3+4" = biological replicates 3 and 4 were pooled
	3. Title: "Akilah 5+6" = biological replicates 5 and 6 were pooled

The folder called "RE_nov_poolprov" contains root exudate samples pooled from two different rapeseed varieties. E.g. RE_nov_poolprov 1: "Kalla 5 + Phantom 3" is the result of pooling replicate 5 of Kalla and 3 of Phantom (again to obtain sufficiently strong samples).

1H,1H-TOCSY and 1H,13C-HSQC are included for the samples "Valdivia 5+6" (folder: RE_nov_Valdivia) and "Kalla 5 + Phantom 3" (folder: RE_nov_poolprov). Remaining spectra are 1D-1H (1D-noesy-presat).


- Spike-in_blanks
NMR spectra of a pooled blank sample before and after spike-in with various concentrations of five metabolites (gamma-aminobutyric acid, asparagine, tartaric acid, threonine, and xylose). See the associated publication's supplementary information for descriptions of sample A-E.
	3: Spiked blank, sample B
	4: Spiked blank, sample C
	5: Spiked blank, sample D
	6: Spiked blank, sample E
	7: Blank without additions
	8: Spiked blank, sample A


- Spike-in_samples
NMR spectra of a pooled root exudate sample before and after spike-in with various concentrations of five metabolites (gamma-aminobutyric acid, asparagine, tartaric acid, threonine, and xylose). See the associated publication's supplementary information for descriptions of sample A-E.
	1: Pooled root exudate sample without additions	
	2: Spiked root exudate, sample A
	3: Spiked root exudate, sample B
	4: Spiked root exudate, sample C
	5: Spiked root exudate, sample D
	6: Spiked root exudate, sample E


Further experimental details are reported in the associated publication.


- Seedling_1.jpg
- Seedling_2.jpg
Photos of the set-up for root exudate collection.