Summary of Study ST001374

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 PR000940. The data can be accessed directly via it's Project DOI: 10.21228/M86396 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 ID	ST001374
Study Title	Untargeted Metabolomics for fruit juice authentication
Study Summary	Use 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	Institute of Quality Standard & Testing Technology for Agro-Products, Chinese Academy of Agricultural Sciences
Last Name	Xu
First Name	Lei
Address	No.12 Zhongguancun South St.,Haidian District Beijing P.R.China
Email	xulei@cau.edu.cn
Phone	+8618811583506
Submit Date	2020-05-08
Raw Data Available	Yes
Raw Data File Type(s)	wiff
Analysis Type Detail	LC-MS
Release Date	2020-05-22
Release Version	1

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Treatment:

Treatment ID:	TR001463
Treatment Summary:	Fruit juices (50 ml) were centrifuged (15 min, 18000g, 4 °C) and filtered through a 0.45 μm and a 0.22 μm PES membrane filter in series before injection. A pooled sample (comprising an aliquot of apple or orange juice samples in the study, usually called quality control, QC, sample) was used for the fruit juice metabolomics study. Mixtures of orange juice adulterated with apple juice (n=6) were prepared at 1%, 2%, 5%, 10%, 15% and 20%. Authentic apple and orange juice samples combining with these mixtures were used for the fruit juice authenticity determination study. And the pooled quality control samples from the authentic apple and orange juices were injected 5 times of interval to ensure the stability and repeatability of the system. For the commercial samples , six brands of commercial apple (n=60) and three brands of commercial orange (n=39) juices were purchased from local markets, and the adulterated samples of orange juice by every one of the apple juices with different proportions (1%, 2%, 5%, 10%, 15% and 20%, n=216) were used for the test of potential markers and model construction/validation.

Treatment ID:

TR001463

Treatment Summary:

Fruit juices (50 ml) were centrifuged (15 min, 18000g, 4 °C) and filtered through a 0.45 μm and a 0.22 μm PES membrane filter in series before injection. A pooled sample (comprising an aliquot of apple or orange juice samples in the study, usually called quality control, QC, sample) was used for the fruit juice metabolomics study. Mixtures of orange juice adulterated with apple juice (n=6) were prepared at 1%, 2%, 5%, 10%, 15% and 20%. Authentic apple and orange juice samples combining with these mixtures were used for the fruit juice authenticity determination study. And the pooled quality control samples from the authentic apple and orange juices were injected 5 times of interval to ensure the stability and repeatability of the system. For the commercial samples , six brands of commercial apple (n=60) and three brands of commercial orange (n=39) juices were purchased from local markets, and the adulterated samples of orange juice by every one of the apple juices with different proportions (1%, 2%, 5%, 10%, 15% and 20%, n=216) were used for the test of potential markers and model construction/validation.