PMID- 31260999
OWN - NLM
STAT- MEDLINE
DCOM- 20191001
LR  - 20191001
IS  - 1873-7072 (Electronic)
IS  - 0308-8146 (Linking)
VI  - 298
DP  - 2019 Nov 15
TI  - Food fingerprinting: Mass spectrometric determination of the cocoa shell content 
      (Theobroma cacao L.) in cocoa products by HPLC-QTOF-MS.
PG  - 125013
LID - S0308-8146(19)31115-X [pii]
LID - 10.1016/j.foodchem.2019.125013 [doi]
AB  - The determination of cocoa shell content (Theobroma cacao L.) in cocoa products 
      using a metabolomics approach was accomplished via high performance liquid 
      chromatography quadrupole time-of-flight mass spectrometry (HPLC-QTOF-MS). The 
      developed method was used to separately analyze the polar and non-polar 
      metabolome of the cocoa testa (cocoa shell) and the cocoa cotyledons (cocoa nibs) 
      of cocoa samples from 15 different geographic origins, harvest years, and 
      varieties in positive and negative ion mode. Potential key metabolites were 
      selected which are exclusively contained in the cocoa shell or with significant 
      higher concentration in the cocoa shell than in the cocoa nibs. The pool of 
      potential key metabolites was filtered by established selection criteria, such as 
      temperature stability, fermentations stability, and independence from the 
      geographic origin. Based on these key metabolites an inverse sparse partial least 
      square regression (SPLS) was used for the prediction of the cocoa shell content.
CI  - Copyright (c) 2019 Elsevier Ltd. All rights reserved.
FAU - Cain, Nicolas
AU  - Cain N
AD  - Hamburg School of Food Science, Institute of Food Chemistry, University of 
      Hamburg, Grindelallee 117, 20146 Hamburg, Germany. Electronic address: 
      Nicolas.Cain@chemie.uni-hamburg.de.
FAU - Alka, Oliver
AU  - Alka O
AD  - Department of Computer Science, Applied Bioinformatics, Tubingen, Germany. 
      Electronic address: Alka@informatik.uni-tuebingen.de.
FAU - Segelke, Torben
AU  - Segelke T
AD  - Hamburg School of Food Science, Institute of Food Chemistry, University of 
      Hamburg, Grindelallee 117, 20146 Hamburg, Germany. Electronic address: 
      Torben.Segelke@chemie.uni-hamburg.de.
FAU - von Wuthenau, Kristian
AU  - von Wuthenau K
AD  - Hamburg School of Food Science, Institute of Food Chemistry, University of 
      Hamburg, Grindelallee 117, 20146 Hamburg, Germany. Electronic address: 
      Kristian.Wuthenau@chemie.uni-hamburg.de.
FAU - Kohlbacher, Oliver
AU  - Kohlbacher O
AD  - Department of Computer Science, Applied Bioinformatics, Tubingen, Germany; 
      Quantitative Biology Center, University of Tubingen, Tubingen, Germany; 
      Biomolecular Interactions, Max Planck Institute for Developmental Biology, 
      Tubingen, Germany; Institute for Translational Bioinformatics, University 
      Hospital Tubingen, Tubingen, Germany. Electronic address: 
      Oliver.Kohlbacher@uni-tuebingen.de.
FAU - Fischer, Markus
AU  - Fischer M
AD  - Hamburg School of Food Science, Institute of Food Chemistry, University of 
      Hamburg, Grindelallee 117, 20146 Hamburg, Germany. Electronic address: 
      Markus.Fischer@uni-hamburg.de.
LA  - eng
PT  - Journal Article
DEP - 20190624
PL  - England
TA  - Food Chem
JT  - Food chemistry
JID - 7702639
SB  - IM
MH  - Cacao/*metabolism
MH  - Calibration
MH  - Chocolate/*analysis
MH  - Chromatography, High Pressure Liquid
MH  - Fermentation
MH  - Fruit/metabolism
MH  - Geography
MH  - *Mass Spectrometry
MH  - *Metabolome
MH  - Metabolomics
MH  - Reference Standards
MH  - Spectrometry, Mass, Electrospray Ionization
MH  - Temperature
OTO - NOTNLM
OT  - Alpha-tocomonoenol (PubChem CID: 100966148)
OT  - Alpha-tocopheryl palmitate (PubChem CID: 13691242)
OT  - Chemometrics
OT  - Cocao
OT  - Cocoa shell
OT  - Dihydroceramide (d18:0/16:0) (PubChem CID: 5283572)
OT  - Docosanoic acid serotonin (PubChem CID: 179356)
OT  - Docosanoic acid tryptamide (PubChem CID: 16211231)
OT  - HPLC-ESI-QTOF
OT  - Hexacosanic acid tryptamide (PubChem CID: 16211012)
OT  - Metabolic fingerprinting
OT  - Metabolomics
OT  - Pentacosanoic acid tryptamide (PubChem CID: 10792189)
OT  - TG(18:2/22:0/18:2) (PubChem CID: 131763149)
OT  - TG(22:1/18:0/20:3) (PubChem CID: 348306125)
OT  - Theobroma cacao L.
OT  - Tricosanoic acid tryptamide (PubChem CID: 10625101)
EDAT- 2019/07/02 06:00
MHDA- 2019/10/02 06:00
CRDT- 2019/07/02 06:00
PHST- 2019/04/09 00:00 [received]
PHST- 2019/06/12 00:00 [revised]
PHST- 2019/06/14 00:00 [accepted]
PHST- 2019/07/02 06:00 [pubmed]
PHST- 2019/10/02 06:00 [medline]
PHST- 2019/07/02 06:00 [entrez]
AID - S0308-8146(19)31115-X [pii]
AID - 10.1016/j.foodchem.2019.125013 [doi]
PST - ppublish
SO  - Food Chem. 2019 Nov 15;298:125013. doi: 10.1016/j.foodchem.2019.125013. Epub 2019 
      Jun 24.