Summary of study ST001374

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench,, where it has been assigned Project ID PR000940. The data can be accessed directly via it's Project DOI: 10.21228/M86396 This work is supported by NIH grant, U2C- DK119886.


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 IDST001374
Study TitleUntargeted Metabolomics for fruit juice authentication
Study SummaryUse of Information Dependent Acquisition mass spectra and Sequential Window Acquisition of all Theoretical fragment-ion mass spectra for fruit juices metabolomics and authentication. LC-MS based untargeted metabolomics are the main untargeted methods used for juice metabolomics to solve the authentication problem faced in fruit juice industry. Objectives To evaluate the performances of different untargeted metabolomics methods on fruit juices metabolomics and authentication, orange and apple fruit juices were selected for this study. Methods IDA-MS and SWATH-MS based on UHPLC-QTOF were used for the metabolomics and authenticity determination of apple and orange juices, including the lab-made samples of oranges (Citrus sinensis Osb.) from Jiangxi Province, apples (Malus domestica Borkh) from Shandong Province, and different brands of commercial orange and apple juice samples from markets. Results IDA-MS and SWATH-MS could both acquire numerous MS1 features and MS2 information of juice components, while SWATH-MS excels at the acquisition rate of MS2. Distinctive separation between authentic orange juice and not authentic orange juice could be seen from principal component analysis and hierarchical clustering analysis based on both IDA-MS and SWATH-MS. After analysis of variance, fold change analysis and orthogonal projection to latent structures discriminant mode, 53 and 46 potential markers were defined by IDA-MS and SWATH-MS (with 77.4% and 100% MS2 acquisition rate) separately. Subsequently, these potential markers were putatively annotated using general chemical databases with 6 more annotated by SWATH-MS. Furthermore, 7 of the potential markers, l-asparagine, umbelliferone, glucosamine, phlorin, epicatechin, phytosphingosine and chlorogenic acid, were identified with standards. For the consideration of model simplicity, two determined makers (umbelliferone and chlorogenic acid) were selected to construct the DD-SIMCA model in commercial samples because of their good correlation with apple adulteration proportion, and the sensitivity and specificity of the model were 100% and 95%. Conclusion SWATH-MS excels at the MS2 acquisition of juice components and potential markers. This study provides an overall performance comparison between IDA-MS and SWATH-MS, and guidance for the method selection on fruit juice metabolomics and juice authenticity determination. Two of the potential markers determined, umbelliferone and chlorogenic acid, could be used as apple juice indicators in orange juice.
Institute of Quality Standard & Testing Technology for Agro-Products, Chinese Academy of Agricultural Sciences
Last NameXu
First NameLei
AddressNo.12 Zhongguancun South St.,Haidian District Beijing P.R.China
Submit Date2020-05-08
Raw Data AvailableYes
Raw Data File Type(s).wiff.scan
Analysis Type DetailLC-MS
Release Date2020-05-22
Release Version1
Lei Xu Lei Xu application/zip

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Combined analysis:

Analysis ID AN002294
Analysis type MS
Chromatography type Reversed phase
Chromatography system SCIEX ExionLC
Column Agilent Eclipse Plus C18, RRHD (2.1 x 100 mm,1.8 μm)
MS instrument type QTOF
MS instrument name ABI Sciex 6600 TripleTOF
Units Peak area


Chromatography ID:CH001685
Chromatography Summary:All samples were subjected to reversed-phase chromatography using a UHPLC system, including ExionLC solvent valve, ExionLC AD pump, ExionLC autosampler, ExionLC controller, ExionLC AC column oven (SCIEX, Redwood City, CA, USA). Mobile phases A was 0.2% formic acid in water and B was acetonitrile, respectively. Chromatographic separation was performed at a flow rate of 300 μL/min using a UHPLC column (Eclipse Plus C18, RRHD 1.8 μm, 2.1*100 mm, Agilent, USA) maintained at 40 °C. Solvent gradient was as follow: 0−10 min, 5%−35% B; 10−12 min, 35−100% B; 12−15 min, 100% B; 15−15.01 min, 100%−5% B; 15.01−18 min, 5% B. Injection volume was 2 μL for all samples.
Instrument Name:SCIEX ExionLC
Column Name:Agilent Eclipse Plus C18, RRHD (2.1 x 100 mm,1.8 μm)
Chromatography Type:Reversed phase