Summary of Study ST003223

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR002007. The data can be accessed directly via it's Project DOI: 10.21228/M8624Z This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST003223
Study TitleEVALUATION OF THE INFLUENCE OF ENVIRONMENTAL CONDITIONS ON THE METABOLOME OF Psychotria viridis LEAVES Ruiz & Pav.: Lipidomics approach
Study SummaryPsychotria viridis Ruiz & Pav. has gained particular attention due to its use in the ayahuasca drink. This work aims to deepen the understanding of the composition of specialized metabolites in the leaves of Psychotria viridis Ruiz & Pav. and investigate the influence of the seasonality on the composition. The specimens were grown in the open field and others in the shaded environment of rubber tree (Hevea brasiliensis L.) cultivation. These specimens make up a clonal population of the mother-plant. The collection was made in the four seasons. After a three-phase extraction method on the leaves, the organic phase was analyzed on an ultra-high performance liquid chromatography coupled to electrospray ionization and Orbitrap mass spectrometry (UHPLC-ESI-Orbitrap-MS) system. Acquired data were processed using MS-DIAL 4.9 and MetaboAnalyst 5.0 for multivariate and pathway activity analysis. Chemical variations were investigated employing principal component analysis (PCA), hierarchical cluster analysis (HCA) and partial least squares discriminant analysis (PLS-DA). Through PCA was shown that samples tend to differentiate just according seasonality what was not observed according cultivation area. The most important identified compounds for differentiation according to the seasonality were polyunsaturated lipids with a carbon chain longer than 21 carbons. The pathway with significant variation in response to the seasonality was related to oxidative stress: alpha-linolenic acid metabolism. In this context, the change in the alpha-linolenic acid pathway could be associated with the adaptation of leaves to the drop in temperature that naturally occurs in winter compared to other seasons of the year under analysis. Keywords: Psychotria viridis, seasonality, abiotic stress, liquid chromatography-mass spectrometry; lipidomics.
Institute
University of Campinas
Last NameMatos
First NameTaynara
AddressRua Josué de Castro, s/n – Cidade Universitária, 13083-970, Campinas – SP, Brazil
Emailt262827@dac.unicamp.br
Phone+5585996154192
Submit Date2024-05-22
Num Groups3
Raw Data AvailableYes
Raw Data File Type(s)raw(Thermo)
Analysis Type DetailLC-MS
Release Date2025-03-13
Release Version1
Taynara Matos Taynara Matos
https://dx.doi.org/10.21228/M8624Z
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR002007
Project DOI:doi: 10.21228/M8624Z
Project Title:EVALUATION OF THE INFLUENCE OF ENVIRONMENTAL CONDITIONS ON THE METABOLOME OF Psychotria viridis LEAVES Ruiz & Pav.
Project Type:MS untargeted analysis
Project Summary:Elucidate the metabolic changes in the leaves of Psychotria viridis Ruiz & Pav. cultivated in different environmental conditions through a multiplatform global metabolomics and lipidomics approach. Evaluate the possibility of differentiating leaf lipidome and metabolome samples by season and place of cultivation; Identify which metabolites would be statistically significant for differentiating the samples; Establish the most altered metabolic pathways when comparing environmental conditions; Correlate the differential metabolites with the metabolic pathways altered due to the environmental conditions of collection and cultivation of P. viridis leaves.
Institute:University of Campinas
Department:Chemistry's Institute
Laboratory:Laboratory of Bioanalytics and Integrated Omics
Last Name:Matos
First Name:Taynara
Address:Rua Josué de Castro, s/n – Cidade Universitária, 13083-970, Campinas – SP, Brazil
Email:t262827@dac.unicamp.br
Phone:(85)996154192
Project Comments:Study part 1 of 2

Subject:

Subject ID:SU003342
Subject Type:Plant
Subject Species:Psychotria viridis
Species Group:Plants

Factors:

Subject type: Plant; Subject species: Psychotria viridis (Factor headings shown in green)

mb_sample_id local_sample_id Season collection Treatment cultivation Sample source
SA352141FE6O_NFall Shade Leaves
SA352142FE1O_NFall Shade Leaves
SA352143FF1O_NFall Shade Leaves
SA352144FC6O_PFall Shade Leaves
SA352145FE6O_PFall Shade Leaves
SA352146FA6O_PFall Shade Leaves
SA352147FC1O_PFall Shade Leaves
SA352148FC1O_NFall Shade Leaves
SA352149FA6O_NFall Shade Leaves
SA352150FB1O_NFall Shade Leaves
SA352151FD1O_NFall Shade Leaves
SA352152FB6O_NFall Shade Leaves
SA352153FD6O_NFall Shade Leaves
SA352154FA1O_NFall Shade Leaves
SA352155FF6O_NFall Shade Leaves
SA352156FA1O_PFall Shade Leaves
SA352157FC6O_NFall Shade Leaves
SA352158FF6O_PFall Shade Leaves
SA352159FD1O_PFall Shade Leaves
SA352160FB1O_PFall Shade Leaves
SA352161FF1O_PFall Shade Leaves
SA352162FE1O_PFall Shade Leaves
SA352163FB6O_PFall Shade Leaves
SA352164FD6O_PFall Shade Leaves
SA352165FG1O_PFall Sun Leaves
SA352166FH1O_NFall Sun Leaves
SA352167FK6O_NFall Sun Leaves
SA352168FG1O_NFall Sun Leaves
SA352169FG6O_NFall Sun Leaves
SA352170FJ1O_NFall Sun Leaves
SA352171FH6O_PFall Sun Leaves
SA352172FJ1O_PFall Sun Leaves
SA352173FG6O_PFall Sun Leaves
SA352174FH1O_PFall Sun Leaves
SA352175FJ6O_PFall Sun Leaves
SA352176FI1O_PFall Sun Leaves
SA352177FI6O_NFall Sun Leaves
SA352178FL1O_NFall Sun Leaves
SA352179FH6O_NFall Sun Leaves
SA352180FK1O_NFall Sun Leaves
SA352181FL6O_NFall Sun Leaves
SA352182FK6O_PFall Sun Leaves
SA352183FL6O_PFall Sun Leaves
SA352184FI1O_NFall Sun Leaves
SA352185FK1O_PFall Sun Leaves
SA352186FL1O_PFall Sun Leaves
SA352187FI6O_PFall Sun Leaves
SA352188FJ6O_NFall Sun Leaves
SA352189BExt2_PNot applicable Not applicable Blank
SA352190BCor2_PNot applicable Not applicable Blank
SA352191BExt1_PNot applicable Not applicable Blank
SA352192BExt2_NNot applicable Not applicable Blank
SA352193BCor1_NNot applicable Not applicable Blank
SA352194BCor2_NNot applicable Not applicable Blank
SA352195BCor1_PNot applicable Not applicable Blank
SA352196BExt1_NNot applicable Not applicable Blank
SA352197QC1_PNot applicable Not applicable Leaves
SA352198QC2_PNot applicable Not applicable Leaves
SA352199QC4_PNot applicable Not applicable Leaves
SA352200QCEq_4_PNot applicable Not applicable Leaves
SA352201QC3_NNot applicable Not applicable Leaves
SA352202QCEq_3_PNot applicable Not applicable Leaves
SA352203QC4_NNot applicable Not applicable Leaves
SA352204QCEq_1_PNot applicable Not applicable Leaves
SA352205QCEq_2_PNot applicable Not applicable Leaves
SA352206QC2_NNot applicable Not applicable Leaves
SA352207QC5_PNot applicable Not applicable Leaves
SA352208QC8_PNot applicable Not applicable Leaves
SA352209QCEq_2_NNot applicable Not applicable Leaves
SA352210QCEq_1_NNot applicable Not applicable Leaves
SA352211QCEq_3_NNot applicable Not applicable Leaves
SA352212QCEq_4_NNot applicable Not applicable Leaves
SA352213QC6_PNot applicable Not applicable Leaves
SA352214QC1_NNot applicable Not applicable Leaves
SA352215QC7_PNot applicable Not applicable Leaves
SA352216QC8_NNot applicable Not applicable Leaves
SA352217QC3_PNot applicable Not applicable Leaves
SA352218QC5_NNot applicable Not applicable Leaves
SA352219QC7_NNot applicable Not applicable Leaves
SA352220QC6_NNot applicable Not applicable Leaves
SA352221SE6O_NSummer Shade Leaves
SA352222SC6O_NSummer Shade Leaves
SA352223SD1O_PSummer Shade Leaves
SA352224SC6O_PSummer Shade Leaves
SA352225SF6O_NSummer Shade Leaves
SA352226SE6O_PSummer Shade Leaves
SA352227SA1O_PSummer Shade Leaves
SA352228SB6O_NSummer Shade Leaves
SA352229SD6O_NSummer Shade Leaves
SA352230SC1O_PSummer Shade Leaves
SA352231SF1O_NSummer Shade Leaves
SA352232SA6O_PSummer Shade Leaves
SA352233SE1O_NSummer Shade Leaves
SA352234SB1O_PSummer Shade Leaves
SA352235SB6O_PSummer Shade Leaves
SA352236SD6O_PSummer Shade Leaves
SA352237SF1O_PSummer Shade Leaves
SA352238SE1O_PSummer Shade Leaves
SA352239SF6O_PSummer Shade Leaves
SA352240SA1O_NSummer Shade Leaves
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Collection:

Collection ID:CO003335
Collection Summary:4 leaves from different regions of each specimen were collected and stored in paper bags. The collection was carried out in the four seasons of the year: summer, winter, spring, and autumn. The spring samples remained in a paper bag longer than the other samples. Due to this difference in storage, it was decided not to continue the analyzes with them.
Sample Type:Plant
Storage Conditions:-80℃

Treatment:

Treatment ID:TR003351
Treatment Summary:After 24 h of collection, the samples were dried in an oven (40 ºC, 48 h), macerated with a mortar and pestle with the aid of liquid nitrogen, transferred to a glass tube and stored at -80 ºC until analysis.

Sample Preparation:

Sampleprep ID:SP003349
Sampleprep Summary:The biological material underwent a 3-phase extraction method. The separated and dried phases were stored at -80 ºC until chromatographic analysis. For lipidomics, the organic phase was resuspended in 1 mL mixture of solvents corresponding to the initial of the chromatographic run: 60% mobile phase A and 40% mobile phase B and filtered in 0.22 µL PVDF filter.
Processing Storage Conditions:-80℃

Combined analysis:

Analysis ID AN005284 AN005285
Analysis type MS MS
Chromatography type Reversed phase Reversed phase
Chromatography system Thermo UltiMate 3000 RSLCnano Thermo UltiMate 3000 RSLCnano
Column Merck Supelco Titan C18 (100 × 2.1 mm, 1.9 µm) Merck Supelco Titan C18 (100 × 2.1 mm, 1.9 µm)
MS Type ESI ESI
MS instrument type Orbitrap Orbitrap
MS instrument name Thermo Q Exactive Orbitrap Thermo Q Exactive Orbitrap
Ion Mode POSITIVE NEGATIVE
Units Peak area Peak area

Chromatography:

Chromatography ID:CH003997
Instrument Name:Thermo UltiMate 3000 RSLCnano
Column Name:Merck Supelco Titan C18 (100 × 2.1 mm, 1.9 µm)
Column Temperature:40
Flow Gradient:0.20 mL/min: 0-2 min, 40% B; 2-3 min, 50% B; 3-6 min, 50% B; 6.1-8 min, 70% B; 8-9 min, 100%B; 9-11 mim, 100%; 11-12 min, 40%B; 12-14 min; 40% B.
Flow Rate:0.20 mL/min
Solvent A:60% Water, 40% Acetonitrile; 10 mM ammonium acetate
Solvent B:90% Isopropanol, 10% Acetonitrile; 10 mM ammonium acetate
Chromatography Type:Reversed phase

MS:

MS ID:MS005014
Analysis ID:AN005284
Instrument Name:Thermo Q Exactive Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Data-dependent acquisition mode of the 5 most intense peaks. Full scan data were acquired between m/z 100 and 1500 in profile mode and at resolution 70000 (at m/z = 200). The automatic gain control was set as automatic gain control target at 1E6, 1 scan s-1, and injection time at 100 ms. Pre-processing data on MS-DIAL 4.9 software. The parameter analysis were setting with MS1 tolerance of 0.02 Da, MS2 tolerance 0.06 Da, MS1 and MS2 m/z 100-1500 range, maximum charged number 1; peak detection with 10000 of minimum peak height and mass slice width of 0.1 Da; deconvolution with MS/MS abundance cut off of 30 amplitude and sigma window value of 0.5; alignment parameters with retention time tolerance 0.5 min, MS1 tolerance of 0.02 Da and removed features based on blank information.
Ion Mode:POSITIVE
Spray Voltage:+3.5
  
MS ID:MS005015
Analysis ID:AN005285
Instrument Name:Thermo Q Exactive Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Data-dependent acquisition mode of the 5 most intense peaks. Full scan data were acquired between m/z 100 and 1500 in profile mode and at resolution 70000 (at m/z = 200). The automatic gain control was set as automatic gain control target at 1E6, 1 scan s-1, and injection time at 100 ms. Pre-processing data on MS-DIAL 4.9 software. The parameter analysis were setting with MS1 tolerance of 0.02 Da, MS2 tolerance 0.06 Da, MS1 and MS2 m/z 100-1500 range, maximum charged number 1; peak detection with 10000 of minimum peak height and mass slice width of 0.1 Da; deconvolution with MS/MS abundance cut off of 30 amplitude and sigma window value of 0.5; alignment parameters with retention time tolerance 0.5 min, MS1 tolerance of 0.02 Da and removed features based on blank information.
Ion Mode:NEGATIVE
Spray Voltage:-3.2
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