Summary of Study ST003289

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 PR002041. The data can be accessed directly via it's Project DOI: 10.21228/M8SN77 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 IDST003289
Study TitleIntegrative LC-MS and GC-MS Metabolic Profiling Unveils Dynamic Changes during Barley Malting
Study TypeUntargeted LC-MS and GC-MS analysis
Study SummaryMalting, a crucial process for beer production, involves complex biochemical transformations affecting sensory attributes and product quality. Limited knowledge of metabolic alterations during malting hinders the ability to enhance malt quality. This study uses untargeted GC-MS and LC-MS metabolite profiling to characterize metabolic dynamics through the malting process. After data processing, a total of 4980 known metabolites were identified across six stages: dry seed, post-steeping, germination (DOG1, DOG3, DOG5), and kilned, about 82% of these showed significant changes during malting. Statistical analysis revealed stage-dependent shifts in metabolite profiles, highlighting the importance of the first 3 days of germination and kilning in determining the final metabolite content of finished malt. Dynamic changes in chemical classes and metabolic pathways provided insights into processes critical for malt quality and beer production. Additionally, metabolites associated with antimicrobial properties and stress responses were identified, underscoring the interplay between barley and microbial metabolic processes during malting. This comprehensive profiling advances our understanding of malting and suggests potential markers for process monitoring and quality control, ultimately enhancing malt quality and beer production.
Institute
USDA Agricultural Research Service
DepartmentCereal Crops Research Unit
LaboratoryWhitcomb lab
Last NameRani
First NameHeena
Address502 Walnut Street, Madison, WI 53726
Emailbansalheena10@gmail.com
Phone7657759366
Submit Date2024-06-17
Raw Data AvailableYes
Raw Data File Type(s)cdf, mzML
Analysis Type DetailGC-MS/LC-MS
Release Date2024-10-16
Release Version1
Heena Rani Heena Rani
https://dx.doi.org/10.21228/M8SN77
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR002041
Project DOI:doi: 10.21228/M8SN77
Project Title:Malting Time-course metabolomics study
Project Type:Untargeted LC-MS and GC-MS analysis
Project Summary:Malting, a crucial process for beer production, involves complex biochemical transformations affecting sensory attributes and product quality. Limited knowledge of metabolic alterations during malting hinders the ability to enhance malt quality. This study uses untargeted GC-MS and LC-MS metabolite profiling to characterize metabolic dynamics through the malting process. After data processing, a total of 4980 known metabolites were identified across six stages: dry seed, post-steeping, germination (DOG1, DOG3, DOG5), and kilned, about 82% of these showed significant changes during malting. Statistical analysis revealed stage-dependent shifts in metabolite profiles, highlighting the importance of the first 3 days of germination and kilning in determining the final metabolite content of finished malt. Dynamic changes in chemical classes and metabolic pathways provided insights into processes critical for malt quality and beer production. Additionally, metabolites associated with antimicrobial properties and stress responses were identified, underscoring the interplay between barley and microbial metabolic processes during malting. This comprehensive profiling advances our understanding of malting and suggests potential markers for process monitoring and quality control, ultimately enhancing malt quality and beer production.
Institute:USDA Agricultural Research Service
Department:Cereal Crops Research Unit
Laboratory:Whitcomb lab
Last Name:Rani
First Name:Heena
Address:502 Walnut Street, Madison, WI 53726
Email:bansalheena10@gmail.com
Phone:7657759366
Funding Source:USDA-ARS
Publications:https://doi.org/10.1016/j.foodchem.2024.141480

Subject:

Subject ID:SU003409
Subject Type:Plant
Subject Species:Hordeum vulgare subsp. vulgare
Taxonomy ID:112509
Species Group:Plants

Factors:

Subject type: Plant; Subject species: Hordeum vulgare subsp. vulgare (Factor headings shown in green)

mb_sample_id local_sample_id Genotype Treatment Platform
SA35637222-1-blank-blank-BlankConrad BLANK LC-MS
SA35637339-1-blank-blank-BlankConrad BLANK LC-MS
SA35637455-1-blank-blank-BlankConrad BLANK LC-MS
SA356375230327dEGsa22_1Conrad DOG0 GC-MS
SA356376230327dEGsa01_1Conrad DOG0 GC-MS
SA356377230327dEGsa37_1Conrad DOG0 GC-MS
SA356378230327dEGsa41_1Conrad DOG0 GC-MS
SA356379230327dEGsa17_1Conrad DOG0 GC-MS
SA356380230327dEGsa18_1Conrad DOG0 GC-MS
SA356381230327dEGsa15_1Conrad DOG0 GC-MS
SA356382230327dEGsa38_1Conrad DOG0 GC-MS
SA356383230327dEGsa08_1Conrad DOG0 GC-MS
SA35638463-1-2-dog0-11Conrad DOG0 LC-MS
SA35638516-1-2-dog0-10Conrad DOG0 LC-MS
SA35638618-1-2-dog0-17Conrad DOG0 LC-MS
SA35638748-1-2-dog0-16Conrad DOG0 LC-MS
SA35638864-1-2-dog0-13Conrad DOG0 LC-MS
SA35638913-1-2-dog0-14Conrad DOG0 LC-MS
SA35639027-1-2-dog0-15Conrad DOG0 LC-MS
SA35639156-1-2-dog0-12Conrad DOG0 LC-MS
SA35639241-1-2-dog0-18Conrad DOG0 LC-MS
SA356393230327dEGsa12_1Conrad DOG1 GC-MS
SA356394230328dEGsa03_1Conrad DOG1 GC-MS
SA356395230327dEGsa47_1Conrad DOG1 GC-MS
SA356396230327dEGsa04_1Conrad DOG1 GC-MS
SA356397230327dEGsa25_1Conrad DOG1 GC-MS
SA356398230327dEGsa06_1Conrad DOG1 GC-MS
SA356399230327dEGsa23_1Conrad DOG1 GC-MS
SA356400230328dEGsa01_1Conrad DOG1 GC-MS
SA356401230327dEGsa29_1Conrad DOG1 GC-MS
SA35640214-1-3-dog1-22Conrad DOG1 LC-MS
SA3564034-1-3-dog1-20Conrad DOG1 LC-MS
SA35640420-1-3-dog1-26Conrad DOG1 LC-MS
SA35640561-1-3-dog1-19Conrad DOG1 LC-MS
SA35640653-1-3-dog1-25Conrad DOG1 LC-MS
SA35640751-1-3-dog1-27Conrad DOG1 LC-MS
SA35640829-1-3-dog1-24Conrad DOG1 LC-MS
SA35640928-1-3-dog1-21Conrad DOG1 LC-MS
SA35641021-1-3-dog1-23Conrad DOG1 LC-MS
SA356411230327dEGsa35_1Conrad DOG3 GC-MS
SA356412230327dEGsa19_1Conrad DOG3 GC-MS
SA356413230327dEGsa32_1Conrad DOG3 GC-MS
SA356414230327dEGsa24_1Conrad DOG3 GC-MS
SA356415230327dEGsa09_1Conrad DOG3 GC-MS
SA356416230327dEGsa02_1Conrad DOG3 GC-MS
SA356417230327dEGsa07_1Conrad DOG3 GC-MS
SA356418230327dEGsa34_1Conrad DOG3 GC-MS
SA356419230327dEGsa43_1Conrad DOG3 GC-MS
SA35642017-1-4-dog3-30Conrad DOG3 LC-MS
SA3564212-1-4-dog3-29Conrad DOG3 LC-MS
SA35642236-1-4-dog3-33Conrad DOG3 LC-MS
SA35642342-1-4-dog3-28Conrad DOG3 LC-MS
SA35642457-1-4-dog3-34Conrad DOG3 LC-MS
SA35642565-1-4-dog3-35Conrad DOG3 LC-MS
SA35642610-1-4-dog3-36Conrad DOG3 LC-MS
SA35642725-1-4-dog3-31Conrad DOG3 LC-MS
SA3564285-1-4-dog3-32Conrad DOG3 LC-MS
SA356429230327dEGsa28_1Conrad DOG5 GC-MS
SA356430230327dEGsa39_1Conrad DOG5 GC-MS
SA356431230327dEGsa05_1Conrad DOG5 GC-MS
SA356432230327dEGsa36_1Conrad DOG5 GC-MS
SA356433230327dEGsa46_1Conrad DOG5 GC-MS
SA356434230327dEGsa03_1Conrad DOG5 GC-MS
SA356435230327dEGsa33_1Conrad DOG5 GC-MS
SA356436230327dEGsa10_1Conrad DOG5 GC-MS
SA356437230327dEGsa31_1Conrad DOG5 GC-MS
SA35643847-1-5-dog5-43Conrad DOG5 LC-MS
SA35643924-1-5-dog5-37Conrad DOG5 LC-MS
SA35644038-1-5-dog5-40Conrad DOG5 LC-MS
SA35644126-1-5-dog5-38Conrad DOG5 LC-MS
SA35644262-1-5-dog5-41Conrad DOG5 LC-MS
SA35644340-1-5-dog5-44Conrad DOG5 LC-MS
SA35644419-1-5-dog5-45Conrad DOG5 LC-MS
SA35644566-1-5-dog5-39Conrad DOG5 LC-MS
SA35644611-1-5-dog5-42Conrad DOG5 LC-MS
SA356447230327dEGsa30_1Conrad DRY GC-MS
SA356448230327dEGsa27_1Conrad DRY GC-MS
SA356449230327dEGsa14_1Conrad DRY GC-MS
SA356450230327dEGsa42_1Conrad DRY GC-MS
SA356451230327dEGsa21_1Conrad DRY GC-MS
SA356452230327dEGsa16_2Conrad DRY GC-MS
SA356453230327dEGsa26_1Conrad DRY GC-MS
SA356454230327dEGsa48_1Conrad DRY GC-MS
SA356455230327dEGsa13_1Conrad DRY GC-MS
SA356456230327dEGsa40_1Conrad DRY GC-MS
SA35645754-1-1-dry-3Conrad DRY LC-MS
SA35645850-1-1-dry-7Conrad DRY LC-MS
SA35645949-1-1-dry-1Conrad DRY LC-MS
SA35646043-1-1-dry-2Conrad DRY LC-MS
SA35646146-1-1-dry-9Conrad DRY LC-MS
SA35646235-1-1-dry-4Conrad DRY LC-MS
SA35646344-1-1-dry-8Conrad DRY LC-MS
SA3564647-1-1-dry-5Conrad DRY LC-MS
SA35646558-1-1-dry-6Conrad DRY LC-MS
SA356466230327dEGsa11_1Conrad KILNED GC-MS
SA356467230327dEGsa50_1Conrad KILNED GC-MS
SA356468230328dEGsa02_1Conrad KILNED GC-MS
SA356469230327dEGsa45_1Conrad KILNED GC-MS
SA356470230327dEGsa49_1Conrad KILNED GC-MS
SA356471230327dEGsa20_1Conrad KILNED GC-MS
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Collection:

Collection ID:CO003402
Collection Summary:9 samples were collected (three per micro-malting replicate) at 6 different stages: unmalted mature grain (DRY), out of steep/post-step (DOG0), on alternating days of germination (DOG1, DOG3, and DOG5), and at the end of kilning (KILNED). Samples were collected in Eppendorf tubes, immediately flash frozen in liquid nitrogen and subsequently stored at −80°C until grinding.
Sample Type:Barley seeds

Treatment:

Treatment ID:TR003418
Treatment Summary:9 samples were collected (three per micro-malting replicate) at 6 different stages: unmalted mature grain (DRY), out of steep/post-step (DOG0), on alternating days of germination (DOG1, DOG3, and DOG5), and at the end of kilning (KILNED)

Sample Preparation:

Sampleprep ID:SP003416
Sampleprep Summary:For grinding, the seeds were lyophilized, placed in 5 ml polycarbonate vials along with three stainless steel balls (6.3 mm), and cooled in liquid nitrogen. The frozen tissue was ground to a fine powder in a 2010 Geno/Grinder (Spex SamplePrep) with intermittent rests, rapidly re-cooled in liquid nitrogen, and transferred to their final storage vials. The ground samples were stored at −80°C until further analysis Preparation of samples for GC-MS analysis Finely ground samples (4 mg) were extracted using 1 ml of 3:3:2 isopropanol (IPA)/acetonitrile (ACN)/water (v/v/v) for 6 min at 4°C. After centrifugation, the supernatant was aliquoted into two equal portions and dried. One aliquot was derivatized with methoxamine, a mixture of fatty acid methyl esters (FAMEs) ranging from C08 to C30 was added to each sample, and finally derivatized with N-methyl-N-trimethylsilyltrifluoroacetamide (MSTFA). The prepared samples were then transferred to vials, sealed, and loaded into the GC-MS instrument. Quality control (QC) samples were prepared by equally pooling ground powder from all biological samples and were processed as described above. Method blanks were prepared using the same 3:3:2 IPA/ACN/water mixture without the addition of biological sample and processed using the same extraction and processing procedures as the other samples. Preparation of samples for LC-MS analysis Finely ground samples (100-130mg) were extracted with 800 μl of 80% IPA in water for 10 minutes at room temperature. After centrifugation, 700 μl of the supernatant was transferred to a fresh vial. This process was repeated with another 700 µl of 80% IPA, and the resulting 1.4 ml of combined supernatant was discarded. The pellet was re-extracted twice more using 700 µl of 80% methanol. The 1.4 ml of combined methanol extract was dried under nitrogen and then reconstituted in 100 µl of methanol. The reconstituted extracts were then transferred to autosampler vials for UPLC-MS analysis. QCs were prepared by equally pooling ground powder from all samples and were processed as described above. Method blanks were prepared and processed in the same manner without the addition of biological sample.

Chromatography:

Chromatography ID:CH004083
Instrument Name:Waters Acquity
Column Name:Waters Acquity UPLC CSH Phenyl Hexyl column (1.7 μM, 1.0 x 100 mm)
Column Temperature:65 °C
Flow Gradient:99% A, held at 99% A for 1 min, ramped to 98% B over 12 minutes, held at 98% B for 3 minutes, and then returned to starting conditions over 0.05 minutes and allowed to re-equilibrate for 3.95 minutes
Flow Rate:200 μL/min
Solvent A:100% water; 0.1% ammonium formate
Solvent B:100% acetonitrile; 0.1% formic acid
Chromatography Type:Reversed phase
  
Chromatography ID:CH004084
Chromatography Summary:Injection temperature: 50°C ramped to 250°C by 12°C s-1. Oven temperature program: 50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min.
Instrument Name:Agilent 7890A
Column Name:Agilent DB5-MS (30m x 0.25mm, 0.25um)
Column Temperature:50-330°C
Flow Gradient:N/A
Flow Rate:1 ml/min
Solvent A:Mobile phase: Helium
Solvent B:N/A
Chromatography Type:GC

Analysis:

Analysis ID:AN005386
Analysis Type:MS
Chromatography ID:CH004083
Has Mz:1
Has Rt:1
Rt Units:Seconds
Results File:ST003289_AN005386_Results.txt
Units:Peak Area
  
Analysis ID:AN005387
Analysis Type:MS
Chromatography ID:CH004084
Has Mz:1
Has Rt:1
Rt Units:Retention index
Results File:ST003289_AN005387_Results.txt
Units:Peak Height
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