Summary of Study ST002742

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 PR001707. The data can be accessed directly via it's Project DOI: 10.21228/M82991 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 IDST002742
Study TitleDifferentiation of ayahuasca samples according to the origin, religious groups, and botanical varieties using multivariate statistical analysis of UHPLC-MS qualitative data
Study SummaryAyahuasca is a brew used by Amazonian natives for medicinal, spiritual, and cultural purposes; it is prepared by Psychotria viridis Ruiz & Pav. (Rubiaceae) leaves and Banisteriopsis caapi (Spruce ex Griseb.) Morton (Malpighiaceae) liana decoction, mainly. When considering the potential of ayahuasca as a new phytomedicine to treat depression, it is important to establish which parameters can significantly modify the composition of the brew. Therefore, we report herein statistical analyses regarding ayahuasca chemical composition from different geographic origins, religious groups, and botanical varieties of the sample. Also, we analyzed which biological pathway could be associated to the Banisteriopsis caapi varieties' emergence. Ayahuasqueiro group has more influence on sample differentiation than geographical origin. The most important identified compounds for ayahuasqueiro group brew differentiation are glycosylated and/or phenolic. The metabolic pathway with significant variation related to the Banisteriopsios caapi (Spruce ex Griseb.) Morton variety was Arginine and proline metabolism.
Institute
University of Campinas
DepartmentChemistry's Institute
LaboratoryLaboratory of Bioanalytics and Integrated Omics
Last NameMatos
First NameTaynara
AddressRua Josué de Castro, s/n, Campinas, São Paulo, 13083-970, Brazil
Emailt262827@dac.unicamp.br
Phone85996154192
Submit Date2023-06-12
Raw Data AvailableYes
Raw Data File Type(s)mzML
Analysis Type DetailLC-MS
Release Date2024-11-05
Release Version1
Taynara Matos Taynara Matos
https://dx.doi.org/10.21228/M82991
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR001707
Project DOI:doi: 10.21228/M82991
Project Title:Ayahuasca Samples
Project Type:MS untargeted analysis
Project Summary:Untargeted analysis on ayahuasca samples from different geographical origin, ayahuasqueiro groups, and botanical variety.
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, Campinas, São Paulo, 13083-970, Brazil
Email:t262827@dac.unicamp.br
Phone:85996154192

Subject:

Subject ID:SU002849
Subject Type:Plant
Subject Species:Psychotria viridis; Banisteriopsis caapi

Factors:

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

mb_sample_id local_sample_id Ayahuasqueiro group Origin B. caapi varity
SA288874cha_pos_EUR_89Daime estrela EUR Uninformed
SA288875cha_neg_EUR_89Daime estrela EUR Uninformed
SA288876cha_pos_EUR_18Daime EUR Uninformed
SA288877cha_pos_EUR_42Daime EUR Uninformed
SA288878cha_pos_EUR_118Daime EUR Uninformed
SA288879cha_pos_EUR_44Daime EUR Uninformed
SA288880cha_pos_EUR_16Daime EUR Uninformed
SA288881cha_pos_EUR_4Daime EUR Uninformed
SA288882cha_neg_EUR_16Daime EUR Uninformed
SA288883cha_pos_EUR_67Daime EUR Uninformed
SA288884cha_neg_EUR_4Daime EUR Uninformed
SA288885cha_pos_EUR_117Daime EUR Uninformed
SA288886cha_pos_EUR_8Daime EUR Uninformed
SA288887cha_pos_EUR_116Daime EUR Uninformed
SA288888cha_pos_EUR_104Daime EUR Uninformed
SA288889cha_pos_EUR_84Daime EUR Uninformed
SA288890cha_pos_EUR_82Daime EUR Uninformed
SA288891cha_pos_EUR_68Daime EUR Uninformed
SA288892cha_pos_EUR_105Daime EUR Uninformed
SA288893cha_pos_EUR_107Daime EUR Uninformed
SA288894cha_neg_EUR_18Daime EUR Uninformed
SA288895cha_pos_EUR_51Daime EUR Uninformed
SA288896cha_pos_EUR_110Daime EUR Uninformed
SA288897cha_pos_EUR_53Daime EUR Uninformed
SA288898cha_pos_EUR_48Daime EUR Uninformed
SA288899cha_neg_EUR_8Daime EUR Uninformed
SA288900cha_neg_EUR_68Daime EUR Uninformed
SA288901cha_neg_EUR_67Daime EUR Uninformed
SA288902cha_neg_EUR_104Daime EUR Uninformed
SA288903cha_neg_EUR_118Daime EUR Uninformed
SA288904cha_neg_EUR_107Daime EUR Uninformed
SA288905cha_neg_EUR_105Daime EUR Uninformed
SA288906cha_neg_EUR_84Daime EUR Uninformed
SA288907cha_neg_EUR_82Daime EUR Uninformed
SA288908cha_neg_EUR_110Daime EUR Uninformed
SA288909cha_neg_EUR_53Daime EUR Uninformed
SA288910cha_neg_EUR_117Daime EUR Uninformed
SA288911cha_neg_EUR_116Daime EUR Uninformed
SA288912cha_neg_EUR_51Daime EUR Uninformed
SA288913cha_neg_EUR_44Daime EUR Uninformed
SA288914cha_neg_EUR_42Daime EUR Uninformed
SA288915cha_neg_EUR_48Daime EUR Uninformed
SA288916cha_pos_EST_11Guided (Neoshamanic) EST Uninformed
SA288917cha_pos_EST_6Guided (Neoshamanic) EST Uninformed
SA288918cha_pos_EST_9Guided (Neoshamanic) EST Uninformed
SA288919cha_pos_EST_10Guided (Neoshamanic) EST Uninformed
SA288920cha_pos_EST_5Guided (Neoshamanic) EST Uninformed
SA288921cha_neg_EST_5Guided (Neoshamanic) EST Uninformed
SA288922cha_neg_EST_15Guided (Neoshamanic) EST Uninformed
SA288923cha_neg_EST_25Guided (Neoshamanic) EST Uninformed
SA288924cha_neg_EST_28Guided (Neoshamanic) EST Uninformed
SA288925cha_pos_EST_25Guided (Neoshamanic) EST Uninformed
SA288926cha_neg_EST_11Guided (Neoshamanic) EST Uninformed
SA288927cha_neg_EST_10Guided (Neoshamanic) EST Uninformed
SA288928cha_pos_EST_28Guided (Neoshamanic) EST Uninformed
SA288929cha_neg_EST_6Guided (Neoshamanic) EST Uninformed
SA288930cha_pos_EST_15Guided (Neoshamanic) EST Uninformed
SA288931cha_neg_EST_9Guided (Neoshamanic) EST Uninformed
SA288932cha_neg_EUR_103Hoasca UDV EUR Uninformed
SA288933cha_pos_EUR_103Hoasca UDV EUR Uninformed
SA288934cha_pos_EST_1Mix Shamanic + Neoshamanic EST Uninformed
SA288935cha_neg_EST_1Mix Shamanic + Neoshamanic EST Uninformed
SA288936cha_pos_EUR_1Mix Shamanic + Neoshamanic EUR Uninformed
SA288937cha_neg_EUR_1Mix Shamanic + Neoshamanic EUR Uninformed
SA288938cha_pos_EST_19Neoshamanic EST Uninformed
SA288939cha_neg_EST_32Neoshamanic EST Uninformed
SA288940cha_pos_EST_17Neoshamanic EST Uninformed
SA288941cha_neg_EST_24Neoshamanic EST Uninformed
SA288942cha_neg_EST_13Neoshamanic EST Uninformed
SA288943cha_pos_EST_13Neoshamanic EST Uninformed
SA288944cha_pos_EST_24Neoshamanic EST Uninformed
SA288945cha_neg_EST_19Neoshamanic EST Uninformed
SA288946cha_neg_EST_3Neoshamanic EST Uninformed
SA288947cha_pos_EST_32Neoshamanic EST Uninformed
SA288948cha_neg_EST_2Neoshamanic EST Uninformed
SA288949cha_neg_EST_17Neoshamanic EST Uninformed
SA288950cha_pos_EST_3Neoshamanic EST Uninformed
SA288951cha_neg_EST_7Neoshamanic EST Uninformed
SA288952cha_pos_EST_7Neoshamanic EST Uninformed
SA288953cha_pos_EST_2Neoshamanic EST Uninformed
SA289144cha_pos_EUR_66neoshamanic EUR Uninformed
SA289145cha_neg_EUR_71neoshamanic EUR Uninformed
SA289146cha_neg_EUR_64neoshamanic EUR Uninformed
SA289147cha_pos_EUR_71neoshamanic EUR Uninformed
SA289148cha_pos_EUR_70neoshamanic EUR Uninformed
SA289149cha_pos_EUR_64neoshamanic EUR Uninformed
SA289150cha_neg_EUR_66neoshamanic EUR Uninformed
SA289151cha_neg_EUR_70neoshamanic EUR Uninformed
SA288954cha_neg_EUR_78Neoshamanic EUR Uninformed
SA288955cha_neg_EUR_80Neoshamanic EUR Uninformed
SA288956cha_neg_EUR_58Neoshamanic EUR Uninformed
SA288957cha_pos_EUR_88Neoshamanic EUR Uninformed
SA288958cha_neg_EUR_46Neoshamanic EUR Uninformed
SA288959cha_pos_EUR_90Neoshamanic EUR Uninformed
SA288960cha_neg_EUR_49Neoshamanic EUR Uninformed
SA288961cha_neg_EUR_88Neoshamanic EUR Uninformed
SA288962cha_pos_EUR_93Neoshamanic EUR Uninformed
SA288963cha_neg_EUR_106Neoshamanic EUR Uninformed
SA288964cha_neg_EUR_91Neoshamanic EUR Uninformed
SA288965cha_neg_EUR_90Neoshamanic EUR Uninformed
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Collection:

Collection ID:CO002842
Collection Summary:Ayahuasca samples (N= 126) were collected from ceremonies held in different countries (Estonia, Finland, Greece, USA, Brazil, and Italy) of different group’s specifications (Santo Daime, Shamanic, Neoshamanic, and União do Vegetal). The nomenclature of the samples was attributed according to previous works of the research group which was based on the provider (Kaasik et al., 2020; Souza et al., 2019). Thirty-seven (N= 37) samples were obtained from União do Vegetal/Brazil (UDV), thirty-two (N= 32) from Estonia (EST), and fifty-seven (N= 57) samples were grouped as Europe (EUR). The sample’s names (EST and EUR) were attributed based on the locality where most of the samples came from. Ayahuasca samples were stored, after collection, in 1 mL tubes in a biofreezer at -80 ºC until analysis. Kaasik, H. et al. 2020.J. Psychoactive Drugs. https://doi.org/10.1080/02791072.2020.1815911 Souza, R.C.Z. et al. 2019. J. Chromatogr. B Anal. Technol. Biomed. Life Sci. 1124, 197–203. https://doi.org/10.1016/j.jchromb.2019.06.014
Sample Type:Decoction
Storage Conditions:-80℃
Storage Vials:1 mL tubes

Treatment:

Treatment ID:TR002858
Treatment Summary:Each sample was packed in completely filled 15 mL tubes, to avoid possible oxidative degradation. Subsequently, 1 mL aliquots were identified and conditioned at −80 °C until analysis.

Sample Preparation:

Sampleprep ID:SP002855
Sampleprep Summary:The ayahuasca samples were thawed, conditioned at room temperature (around 25ºC), and then centrifuged for 10 min at 10,000 rpm at 25 ºC. The supernatants were then diluted in a 1:1 (v/v) methanol solution (40 µL sample + 360 µL methanol solution) and filtered in a 0.22 µm microporous polyvinylidene fluoride membrane.
Sampleprep Protocol Filename:SamplePrep-Ayahuasca_Matos2023.pdf

Combined analysis:

Analysis ID AN004445 AN004446
Analysis type MS MS
Chromatography type Reversed phase Reversed phase
Chromatography system Waters Acquity Waters Acquity
Column Waters ACQUITY UPLC BEH C18 (50 x 2.1mm,1.7um) Waters ACQUITY UPLC BEH C18 (50 x 2.1mm,1.7um)
MS Type ESI ESI
MS instrument type QTOF QTOF
MS instrument name Waters Xevo-G2-XS Waters Xevo-G2-XS
Ion Mode POSITIVE NEGATIVE
Units Peak area Peak area

Chromatography:

Chromatography ID:CH003340
Methods Filename:UntargetedRP-MethodXEVOG2XS-Ayahuasca_Matos2023.pdf
Instrument Name:Waters Acquity
Column Name:Waters ACQUITY UPLC BEH C18 (50 x 2.1mm,1.7um)
Column Temperature:40
Flow Gradient:0.35 mL/min: 0-3 min, 5-90% B; 3-4.5 min, 90% B; 4.5-4.6 min, 90-5% B; and 4.6-7.5 min; 5% B.
Flow Rate:0.35 mL/min
Solvent A:Water
Solvent B:Acetronitrile
Chromatography Type:Reversed phase

MS:

MS ID:MS004192
Analysis ID:AN004445
Instrument Name:Waters Xevo-G2-XS
Instrument Type:QTOF
MS Type:ESI
MS Comments:The cone gas was 50 L/h, and the source temperature was 150 ºC, and the cone voltage was 40 kV. MS data were acquired in the centroid mode from mass spectra range was m/z 50-1000 Da, and the scan time was 0.5 seg/scan using the MSE approach (6 V for low-energy, and a 10- 30 V ramp for high-energy scanning). During MS analysis, a leucine enkephalin (Waters®, molecular mass = 555.62; 200 pg/μL in 1:1 ACN: H2O) was continuously infused into MS at a flow rate of 30 µL/min, and the ions [M-H]- = 554.26 e [M+H]+ = 556.27 were used as a lock mass for accurate mass measurement. Data acquisition was controlled by MassLynx V4.2 (Waters®). Calibration was performed before sample analysis via infusion of 0.5 mmol/L sodium formate solution, which was used for calibration procedures. The data matrix exported from the Progenesis QI 2.0 software (Waters, Milford, MA, USA) contained retention time, m/z, and intensity of each feature with sample and groups’ names were uploaded on the Generic Format module of MetaboAnalyst 5.0.
Ion Mode:POSITIVE
Capillary Voltage:+3.0 kV
Desolvation Gas Flow:600 L/h
Desolvation Temperature:400 °C
Analysis Protocol File:UntargetedRP-MethodXEVOG2XS-Ayahuasca_Matos2023.pdf
  
MS ID:MS004193
Analysis ID:AN004446
Instrument Name:Waters Xevo-G2-XS
Instrument Type:QTOF
MS Type:ESI
MS Comments:The cone gas was 50 L/h, and the source temperature was 150 ºC, and the cone voltage was 40 kV. MS data were acquired in the centroid mode from mass spectra range was m/z 50-1000 Da, and the scan time was 0.5 seg/scan using the MSE approach (6 V for low-energy, and a 10- 30 V ramp for high-energy scanning). During MS analysis, a leucine enkephalin (Waters®, molecular mass = 555.62; 200 pg/μL in 1:1 ACN: H2O) was continuously infused into MS at a flow rate of 30 µL/min, and the ions [M-H]- = 554.26 e [M+H]+ = 556.27 were used as a lock mass for accurate mass measurement. Data acquisition was controlled by MassLynx V4.2 (Waters®). Calibration was performed before sample analysis via infusion of 0.5 mmol/L sodium formate solution, which was used for calibration procedures. The data matrix exported from the Progenesis QI 2.0 software (Waters, Milford, MA, USA) contained retention time, m/z, and intensity of each feature with sample and groups’ names were uploaded on the Generic Format module of MetaboAnalyst 5.0.
Ion Mode:NEGATIVE
Capillary Voltage:-2.5 kV
Desolvation Gas Flow:600 L/h
Desolvation Temperature:400 °C
Analysis Protocol File:UntargetedRP-MethodXEVOG2XS-Ayahuasca_Matos2023.pdf
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