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
Analysis Type DetailLC-MS
Release Date2020-05-22
Release Version1
Lei Xu Lei Xu application/zip

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Subject type: Other; Subject species: Malus domestica;Citrus sinensis (Factor headings shown in green)

mb_sample_id local_sample_id Juice type Acquisition method
SA09988420181222-OJ-IDA-140% IDA
SA09988520181222-OJ-IDA-130% IDA
SA09988620181222-OJ-IDA-120% IDA
SA09988720181222-OJ-IDA-150% IDA
SA09988820181222-OJ-IDA-160% IDA
SA09988920181222-OJ-IDA-180% IDA
SA09989020181222-OJ-IDA-170% IDA
SA09989120181222-OJ-IDA-110% IDA
SA09989220181222-OJ-IDA-90% IDA
SA09989320181222-OJ-IDA-50% IDA
SA09989420181222-OJ-IDA-40% IDA
SA09989520181222-OJ-IDA-20% IDA
SA09989620181222-OJ-IDA-60% IDA
SA09989720181222-OJ-IDA-70% IDA
SA09989820181222-OJ-IDA-190% IDA
SA09989920181222-OJ-IDA-80% IDA
SA09990020181222-OJ-IDA-100% IDA
SA09990120181222-OJ-IDA-200% IDA
SA09990220191201-A+O Commercial samples-O1-50% IDA
SA09990320191201-A+O Commercial samples-O2-10% IDA
SA09990420191201-A+O Commercial samples-O2-20% IDA
SA09990520191201-A+O Commercial samples-O1-40% IDA
SA09990620191201-A+O Commercial samples-O1-30% IDA
SA09990720191201-A+O Commercial samples-O1-10% IDA
SA09990820191201-A+O Commercial samples-O1-20% IDA
SA09990920191201-A+O Commercial samples-O2-30% IDA
SA09991020191201-A+O Commercial samples-O2-40% IDA
SA09991120191201-A+O Commercial samples-O3-40% IDA
SA09991220191201-A+O Commercial samples-O3-50% IDA
SA09991320191201-A+O Commercial samples-O3-30% IDA
SA09991420191201-A+O Commercial samples-O3-20% IDA
SA09991520191201-A+O Commercial samples-O2-50% IDA
SA09991620191201-A+O Commercial samples-O3-10% IDA
SA09991720181222-OJ-IDA-10% IDA
SA09991820181222-OJ-IDA-30% IDA
SA09991920191227-A+O-Commercial-O1-40% IDA
SA09992020191227-A+O-Commercial-O1-50% IDA
SA09992120191227-A+O-Commercial-O1-30% IDA
SA09992220191227-A+O-Commercial-O1-20% IDA
SA09992320191227-A+O-Commercial-O2-30% IDA
SA09992420191227-A+O-Commercial-O1-60% IDA
SA09992520191227-A+O-Commercial-O1-10% IDA
SA09992620191227-A+O-Commercial-O2-20% IDA
SA09992720191227-A+O-Commercial-O2-10% IDA
SA09992820191227-A+O-Commercial-O1-80% IDA
SA09992920191227-A+O-Commercial-O1-70% IDA
SA09993020191227-A+O-Commercial-O2-50% IDA
SA09993120191227-A+O-Commercial-O2-40% IDA
SA09993220191227-A+O-Commercial-O3-70% IDA
SA09993320191227-A+O-Commercial-O2-60% IDA
SA09993420191227-A+O-Commercial-O3-80% IDA
SA09993520191227-A+O-Commercial-O3-90% IDA
SA09993620191227-A+O-Commercial-O3-100% IDA
SA09993720191227-A+O-Commercial-O3-50% IDA
SA09993820191227-A+O-Commercial-O3-60% IDA
SA09993920191227-A+O-Commercial-O3-40% IDA
SA09994020191227-A+O-Commercial-O2-80% IDA
SA09994120191227-A+O-Commercial-O2-70% IDA
SA09994220191227-A+O-Commercial-O3-20% IDA
SA09994320191227-A+O-Commercial-O3-30% IDA
SA09994420181222-OJ-SWATH-40% SWATH
SA09994520181222-OJ-SWATH-50% SWATH
SA09994620181222-OJ-SWATH-20% SWATH
SA09994720181222-OJ-SWATH-60% SWATH
SA09994820181222-OJ-SWATH-30% SWATH
SA09994920181222-OJ-SWATH-150% SWATH
SA09995020181222-OJ-SWATH-170% SWATH
SA09995120181222-OJ-SWATH-160% SWATH
SA09995220181222-OJ-SWATH-180% SWATH
SA09995320181222-OJ-SWATH-190% SWATH
SA09995420181222-OJ-SWATH-200% SWATH
SA09995520181222-OJ-SWATH-140% SWATH
SA09995620181222-OJ-SWATH-130% SWATH
SA09995720181222-OJ-SWATH-90% SWATH
SA09995820181222-OJ-SWATH-80% SWATH
SA09995920181222-OJ-SWATH-100% SWATH
SA09996020181222-OJ-SWATH-110% SWATH
SA09996120181222-OJ-SWATH-120% SWATH
SA09996220181222-OJ-SWATH-70% SWATH
SA09996320181222-OJ-SWATH-10% SWATH
SA10006020191201-A+O Commercial samples-A1-1100% IDA
SA10006120191201-A+O Commercial samples-A3-3100% IDA
SA10006220191227-A+O-Commercial-A1-11100% IDA
SA10006320191201-A+O Commercial samples-A1-2100% IDA
SA10006420191227-A+O-Commercial-A1-14100% IDA
SA10006520191227-A+O-Commercial-A1-15100% IDA
SA10006620191227-A+O-Commercial-A1-13100% IDA
SA10006720191227-A+O-Commercial-A1-12100% IDA
SA10006820191201-A+O Commercial samples-A3-2100% IDA
SA10006920191227-A+O-Commercial-A1-3100% IDA
SA10007020191227-A+O-Commercial-A1-2100% IDA
SA10007120191201-A+O Commercial samples-A3-5100% IDA
SA10007220191201-A+O Commercial samples-A2-1100% IDA
SA10007320191227-A+O-Commercial-A1-1100% IDA
SA10007420191201-A+O Commercial samples-A2-5100% IDA
SA10007520191201-A+O Commercial samples-A2-2100% IDA
SA10007620191201-A+O Commercial samples-A2-3100% IDA
SA10007720191201-A+O Commercial samples-A2-4100% IDA
SA10007820191227-A+O-Commercial-A1-4100% IDA
SA10007920191227-A+O-Commercial-A1-5100% IDA
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