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.

Show all samples  |  Perform analysis on untargeted data  |  Download mwTab file (Text format)   |  Download mwTab file (JSON format)   |  Download data (Contains raw data)
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
China Agricultural University
Last NameXu
First NameLei
AddressNo. 17 Qinghua East Road, Haidian District, Beijing, Beijing, 100083, China
Emailxulei@cau.edu.cn
Phone+8618811583506
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
https://dx.doi.org/10.21228/M86396
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:


Project:

Project ID:PR000940
Project DOI:doi: 10.21228/M86396
Project Title:Untargeted Metabolomics for fruit juice authentication
Project Summary:Introduction 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:China Agricultural University
Last Name:Xu
First Name:Lei
Address:No. 17 Qinghua East Road, Haidian District, Beijing, Beijing, 100083, China
Email:xulei@cau.edu.cn
Phone:+8618811583506

Subject:

Subject ID:SU001448
Subject Type:Other
Subject Species:Malus domestica;Citrus sinensis
Taxonomy ID:3750;2711

Factors:

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
SA10008020191201-A+O Commercial samples-A1-5100% IDA
SA10008120191201-A+O Commercial samples-A1-4100% IDA
SA10008220191201-A+O Commercial samples-A1-3100% IDA
SA10008320191227-A+O-Commercial-A1-10100% IDA
SA10008420191227-A+O-Commercial-A1-9100% IDA
SA10008520191227-A+O-Commercial-A1-6100% IDA
SA10008620191227-A+O-Commercial-A1-7100% IDA
SA10008720191227-A+O-Commercial-A1-8100% IDA
SA10008820191201-A+O Commercial samples-A3-4100% IDA
SA10008920191227-A+O-Commercial-A2-7100% IDA
SA10009020181222-AJ-IDA-4100% IDA
SA10009120191201-A+O Commercial samples-A3-1100% IDA
SA10009220181222-AJ-IDA-5100% IDA
SA10009320181222-AJ-IDA-6100% IDA
SA10009420181222-AJ-IDA-7100% IDA
SA10009520181222-AJ-IDA-3100% IDA
SA10009620181222-AJ-IDA-2100% IDA
SA10009720191227-A+O-Commercial-A3-3100% IDA
SA10009820191227-A+O-Commercial-A3-2100% IDA
SA10009920191227-A+O-Commercial-A3-1100% IDA
SA10010020181222-AJ-IDA-1100% IDA
SA10010120181222-AJ-IDA-8100% IDA
SA10010220181222-AJ-IDA-9100% IDA
SA10010320181222-AJ-IDA-17100% IDA
SA10010420181222-AJ-IDA-16100% IDA
SA10010520181222-AJ-IDA-18100% IDA
SA10010620181222-AJ-IDA-19100% IDA
SA10010720181222-AJ-IDA-20100% IDA
SA10010820181222-AJ-IDA-15100% IDA
SA10010920181222-AJ-IDA-14100% IDA
SA10011020181222-AJ-IDA-10100% IDA
SA10011120181222-AJ-IDA-11100% IDA
SA10011220181222-AJ-IDA-12100% IDA
SA10011320181222-AJ-IDA-13100% IDA
SA10011420191227-A+O-Commercial-A3-5100% IDA
SA10011520191227-A+O-Commercial-A3-4100% IDA
SA10011620191227-A+O-Commercial-A2-3100% IDA
SA10011720191227-A+O-Commercial-A2-2100% IDA
SA10011820191227-A+O-Commercial-A2-4100% IDA
SA10011920191227-A+O-Commercial-A2-5100% IDA
SA10012020191227-A+O-Commercial-A2-6100% IDA
SA10012120191227-A+O-Commercial-A2-1100% IDA
SA10012220191227-A+O-Commercial-A2-11100% IDA
SA10012320191227-A+O-Commercial-A2-15100% IDA
SA10012420191227-A+O-Commercial-A2-14100% IDA
SA10012520191227-A+O-Commercial-A2-13100% IDA
SA10012620191227-A+O-Commercial-A2-12100% IDA
SA10012720191227-A+O-Commercial-A2-9100% IDA
SA10012820191227-A+O-Commercial-A2-8100% IDA
SA10012920191227-A+O-Commercial-A3-9100% IDA
SA10013020191227-A+O-Commercial-A3-8100% IDA
SA10013120191227-A+O-Commercial-A3-7100% IDA
SA10013220191227-A+O-Commercial-A3-6100% IDA
SA10013320191227-A+O-Commercial-A3-10100% IDA
SA10013420191227-A+O-Commercial-A3-11100% IDA
SA10013520191227-A+O-Commercial-A2-10100% IDA
SA10013620191227-A+O-Commercial-A3-15100% IDA
SA10013720191227-A+O-Commercial-A3-14100% IDA
SA10013820191227-A+O-Commercial-A3-13100% IDA
SA10013920191227-A+O-Commercial-A3-12100% IDA
SA10014020181222-AJ-SWATH-2100% SWATH
SA10014120181222-AJ-SWATH-1100% SWATH
SA10014220181222-AJ-SWATH-3100% SWATH
SA10014320181222-AJ-SWATH-10100% SWATH
SA10014420181222-AJ-SWATH-16100% SWATH
SA10014520181222-AJ-SWATH-14100% SWATH
SA10014620181222-AJ-SWATH-13100% SWATH
SA10014720181222-AJ-SWATH-17100% SWATH
SA10014820181222-AJ-SWATH-18100% SWATH
SA10014920181222-AJ-SWATH-20100% SWATH
SA10015020181222-AJ-SWATH-4100% SWATH
SA10015120181222-AJ-SWATH-19100% SWATH
SA10015220181222-AJ-SWATH-12100% SWATH
SA10015320181222-AJ-SWATH-15100% SWATH
SA10015420181222-AJ-SWATH-8100% SWATH
SA10015520181222-AJ-SWATH-6100% SWATH
SA10015620181222-AJ-SWATH-5100% SWATH
SA10015720181222-AJ-SWATH-9100% SWATH
SA10015820181222-AJ-SWATH-7100% SWATH
SA10015920181222-AJ-SWATH-11100% SWATH
SA10001220181222-10%-IDA-510% IDA
SA10001320181222-10%-IDA-410% IDA
SA10001420181222-10%-IDA-310% IDA
SA10001520181222-10%-IDA-210% IDA
SA10001620181222-10%-IDA-610% IDA
SA10001720191227-A+O-Commercial-A3O1-10-210% IDA
SA10001820191227-A+O-Commercial-A2O1-10-110% IDA
SA10001920191227-A+O-Commercial-A3O3-10-110% IDA
SA10002020191227-A+O-Commercial-A3O3-10-210% IDA
SA10002120191227-A+O-Commercial-A2O1-10-210% IDA
SA10002220181222-10%-IDA-110% IDA
SA10002320191227-A+O-Commercial-A1O1-10-210% IDA
SA10002420191227-A+O-Commercial-A2O2-10-110% IDA
SA10002520191227-A+O-Commercial-A2O2-10-210% IDA
SA10002620191201-A+O Commercial samples-A2O3-10-210% IDA
SA10002720191227-A+O-Commercial-A3O1-10-110% IDA
SA10002820191201-A+O Commercial samples-A1O1-10-110% IDA
SA10002920191201-A+O Commercial samples-A1O1-10-210% IDA
SA10003020191201-A+O Commercial samples-A2O3-10-110% IDA
SA10003120191227-A+O-Commercial-A1O1-10-110% IDA
SA10003220191227-A+O-Commercial-A2O3-10-210% IDA
SA10003320191227-A+O-Commercial-A2O3-10-110% IDA
SA10003420191201-A+O Commercial samples-A3O1-10-110% IDA
SA10003520191227-A+O-Commercial-A1O3-10-210% IDA
SA10003620191201-A+O Commercial samples-A3O3-10-110% IDA
SA10003720191201-A+O Commercial samples-A3O2-10-210% IDA
SA10003820191201-A+O Commercial samples-A3O2-10-110% IDA
SA10003920191201-A+O Commercial samples-A2O2-10-110% IDA
SA10004020191227-A+O-Commercial-A1O3-10-110% IDA
SA10004120191201-A+O Commercial samples-A2O1-10-110% IDA
SA10004220191227-A+O-Commercial-A1O2-10-210% IDA
SA10004320191201-A+O Commercial samples-A1O3-10-210% IDA
SA10004420191201-A+O Commercial samples-A1O3-10-110% IDA
SA10004520191201-A+O Commercial samples-A3O3-10-210% IDA
SA10004620191227-A+O-Commercial-A1O2-10-110% IDA
SA10004720191201-A+O Commercial samples-A2O1-10-210% IDA
SA10004820191201-A+O Commercial samples-A3O1-10-210% IDA
SA10004920191227-A+O-Commercial-A3O2-10-110% IDA
SA10005020191201-A+O Commercial samples-A1O2-10-110% IDA
SA10005120191227-A+O-Commercial-A3O2-10-210% IDA
SA10005220191201-A+O Commercial samples-A2O2-10-210% IDA
SA10005320191201-A+O Commercial samples-A1O2-10-210% IDA
SA10005420181222-10%-SWATH-610% SWATH
SA10005520181222-10%-SWATH-510% SWATH
SA10005620181222-10%-SWATH-310% SWATH
SA10005720181222-10%-SWATH-210% SWATH
SA10005820181222-10%-SWATH-110% SWATH
SA10005920181222-10%-SWATH-410% SWATH
SA10016020191227-A+O-Commercial-A1O1-15-215% IDA
SA10016120191227-A+O-Commercial-A1O2-15-215% IDA
SA10016220191227-A+O-Commercial-A1O1-15-115% IDA
SA10016320191227-A+O-Commercial-A1O3-15-215% IDA
SA10016420191227-A+O-Commercial-A1O3-15-115% IDA
SA10016520191227-A+O-Commercial-A2O1-15-115% IDA
SA10016620191227-A+O-Commercial-A2O1-15-215% IDA
SA10016720191227-A+O-Commercial-A2O2-15-115% IDA
SA10016820191227-A+O-Commercial-A3O1-15-115% IDA
SA10016920191227-A+O-Commercial-A2O2-15-215% IDA
SA10017020191227-A+O-Commercial-A2O3-15-115% IDA
SA10017120191227-A+O-Commercial-A2O3-15-215% IDA
SA10017220191201-A+O Commercial samples-A3O2-15-115% IDA
SA10017320191201-A+O Commercial samples-A3O2-15-215% IDA
SA10017420191201-A+O Commercial samples-A3O3-15-115% IDA
SA10017520191201-A+O Commercial samples-A3O3-15-215% IDA
SA10017620191227-A+O-Commercial-A1O2-15-115% IDA
SA10017720191227-A+O-Commercial-A3O2-15-115% IDA
SA10017820191227-A+O-Commercial-A3O1-15-215% IDA
SA10017920191201-A+O Commercial samples-A3O1-15-215% IDA
SA10018020191227-A+O-Commercial-A3O3-15-215% IDA
SA10018120191227-A+O-Commercial-A3O3-15-115% IDA
SA10018220191227-A+O-Commercial-A3O2-15-215% IDA
SA10018320191201-A+O Commercial samples-A3O1-15-115% IDA
SA10018420191201-A+O Commercial samples-A2O3-15-115% IDA
SA10018520181222-15%-IDA-115% IDA
SA10018620181222-15%-IDA-315% IDA
SA10018720191201-A+O Commercial samples-A1O3-15-115% IDA
SA10018820191201-A+O Commercial samples-A1O3-15-215% IDA
SA10018920191201-A+O Commercial samples-A2O1-15-215% IDA
SA10019020191201-A+O Commercial samples-A2O1-15-115% IDA
SA10019120181222-15%-IDA-415% IDA
SA10019220191201-A+O Commercial samples-A1O2-15-215% IDA
SA10019320191201-A+O Commercial samples-A1O1-15-215% IDA
SA10019420191201-A+O Commercial samples-A1O1-15-115% IDA
SA10019520181222-15%-IDA-615% IDA
SA10019620181222-15%-IDA-515% IDA
SA10019720191201-A+O Commercial samples-A1O2-15-115% IDA
SA10019820191201-A+O Commercial samples-A2O2-15-115% IDA
SA10019920181222-15%-IDA-215% IDA
SA10020020191201-A+O Commercial samples-A2O3-15-215% IDA
SA10020120191201-A+O Commercial samples-A2O2-15-215% IDA
SA10020220181222-15%-SWATH-615% SWATH
SA10020320181222-15%-SWATH-415% SWATH
SA10020420181222-15%-SWATH-215% SWATH
SA10020520181222-15%-SWATH-115% SWATH
SA10020620181222-15%-SWATH-315% SWATH
SA10020720181222-15%-SWATH-515% SWATH
SA09996420191201-A+O Commercial samples-A3O2-1-11% IDA
SA09996520191227-A+O-Commercial-A3O2-1-21% IDA
SA09996620191201-A+O Commercial samples-A3O2-1-21% IDA
SA09996720191201-A+O Commercial samples-A1O3-1-11% IDA
SA09996820191227-A+O-Commercial-A3O2-1-11% IDA
SA09996920191201-A+O Commercial samples-A2O3-1-11% IDA
SA09997020191201-A+O Commercial samples-A3O1-1-21% IDA
SA09997120181222-1%-IDA-31% IDA
SA09997220191201-A+O Commercial samples-A2O3-1-21% IDA
SA09997320191201-A+O Commercial samples-A1O3-1-21% IDA
SA09997420191201-A+O Commercial samples-A2O2-1-21% IDA
SA09997520191201-A+O Commercial samples-A2O1-1-11% IDA
SA09997620181222-1%-IDA-61% IDA
SA09997720181222-1%-IDA-51% IDA
SA09997820181222-1%-IDA-41% IDA
SA09997920191201-A+O Commercial samples-A2O1-1-21% IDA
SA09998020181222-1%-IDA-21% IDA
SA09998120191201-A+O Commercial samples-A2O2-1-11% IDA
SA09998220191201-A+O Commercial samples-A3O3-1-11% IDA
SA09998320191201-A+O Commercial samples-A3O3-1-21% IDA
SA09998420191201-A+O Commercial samples-A3O1-1-11% IDA
SA09998520191227-A+O-Commercial-A3O3-1-11% IDA
SA09998620191227-A+O-Commercial-A1O1-1-11% IDA
SA09998720191227-A+O-Commercial-A2O3-1-21% IDA
SA09998820191227-A+O-Commercial-A2O3-1-11% IDA
SA09998920191227-A+O-Commercial-A2O1-1-11% IDA
SA09999020191227-A+O-Commercial-A1O1-1-21% IDA
SA09999120191227-A+O-Commercial-A1O3-1-21% IDA
SA09999220191227-A+O-Commercial-A1O2-1-21% IDA
SA09999320191227-A+O-Commercial-A1O2-1-11% IDA
SA09999420191227-A+O-Commercial-A1O3-1-11% IDA
SA09999520191227-A+O-Commercial-A3O1-1-11% IDA
SA09999620191227-A+O-Commercial-A3O1-1-21% IDA
SA09999720191201-A+O Commercial samples-A1O1-1-11% IDA
SA09999820191201-A+O Commercial samples-A1O2-1-11% IDA
SA09999920191227-A+O-Commercial-A2O2-1-11% IDA
SA10000020191201-A+O Commercial samples-A1O2-1-21% IDA
SA10000120191227-A+O-Commercial-A3O3-1-21% IDA
SA10000220191201-A+O Commercial samples-A1O1-1-21% IDA
SA10000320191227-A+O-Commercial-A2O2-1-21% IDA
SA10000420191227-A+O-Commercial-A2O1-1-21% IDA
SA10000520181222-1%-IDA-11% IDA
SA10000620181222-1%-SWATH-21% SWATH
SA10000720181222-1%-SWATH-51% SWATH
SA10000820181222-1%-SWATH-41% SWATH
SA10000920181222-1%-SWATH-31% SWATH
SA10001020181222-1%-SWATH-11% SWATH
SA10001120181222-1%-SWATH-61% SWATH
SA10025620191227-A+O-Commercial-A1O1-20-220% IDA
SA10025720191227-A+O-Commercial-A1O1-20-120% IDA
SA10025820191227-A+O-Commercial-A1O2-20-220% IDA
SA10025920191227-A+O-Commercial-A3O1-20-220% IDA
SA10026020191227-A+O-Commercial-A1O2-20-120% IDA
SA10026120191227-A+O-Commercial-A3O3-20-220% IDA
SA10026220191227-A+O-Commercial-A3O1-20-120% IDA
SA10026320191227-A+O-Commercial-A1O3-20-120% IDA
SA10026420181222-20%-IDA-120% IDA
SA10026520191227-A+O-Commercial-A2O2-20-220% IDA
SA10026620191227-A+O-Commercial-A2O2-20-120% IDA
SA10026720191227-A+O-Commercial-A3O3-20-120% IDA
SA10026820191227-A+O-Commercial-A2O3-20-220% IDA
SA10026920191227-A+O-Commercial-A3O2-20-120% IDA
SA10027020191227-A+O-Commercial-A2O3-20-120% IDA
SA10027120191227-A+O-Commercial-A2O1-20-220% IDA
SA10027220191227-A+O-Commercial-A2O1-20-120% IDA
SA10027320181222-20%-IDA-520% IDA
SA10027420191201-A+O Commercial samples-A2O3-20-220% IDA
SA10027520181222-20%-IDA-420% IDA
SA10027620181222-20%-IDA-320% IDA
SA10027720191227-A+O-Commercial-A3O2-20-220% IDA
SA10027820181222-20%-IDA-220% IDA
SA10027920191227-A+O-Commercial-A1O3-20-220% IDA
SA10028020181222-20%-IDA-620% IDA
SA10028120191201-A+O Commercial samples-A1O3-20-220% IDA
SA10028220191201-A+O Commercial samples-A3O3-20-120% IDA
SA10028320191201-A+O Commercial samples-A2O1-20-120% IDA
SA10028420191201-A+O Commercial samples-A1O3-20-120% IDA
SA10028520191201-A+O Commercial samples-A1O2-20-220% IDA
SA10028620191201-A+O Commercial samples-A1O1-20-220% IDA
SA10028720191201-A+O Commercial samples-A1O2-20-120% IDA
SA10028820191201-A+O Commercial samples-A3O2-20-220% IDA
SA10028920191201-A+O Commercial samples-A3O2-20-120% IDA
SA10029020191201-A+O Commercial samples-A2O2-20-220% IDA
SA10029120191201-A+O Commercial samples-A2O3-20-120% IDA
SA10029220191201-A+O Commercial samples-A2O2-20-120% IDA
SA10029320191201-A+O Commercial samples-A3O1-20-120% IDA
SA10029420191201-A+O Commercial samples-A2O1-20-220% IDA
SA10029520191201-A+O Commercial samples-A3O1-20-220% IDA
SA10029620191201-A+O Commercial samples-A1O1-20-120% IDA
SA10029720191201-A+O Commercial samples-A3O3-20-220% IDA
SA10029820181222-20%-SWATH-220% SWATH
SA10029920181222-20%-SWATH-420% SWATH
SA10030020181222-20%-SWATH-520% SWATH
SA10030120181222-20%-SWATH-620% SWATH
SA10030220181222-20%-SWATH-120% SWATH
SA10030320181222-20%-SWATH-320% SWATH
SA10020820191227-A+O-Commercial-A3O2-2-12% IDA
SA10020920191227-A+O-Commercial-A2O3-2-12% IDA
SA10021020191227-A+O-Commercial-A3O3-2-22% IDA
SA10021120191227-A+O-Commercial-A1O1-2-22% IDA
SA10021220191227-A+O-Commercial-A3O3-2-12% IDA
SA10021320191201-A+O Commercial samples-A2O3-2-22% IDA
SA10021420191201-A+O Commercial samples-A1O3-2-22% IDA
SA10021520191201-A+O Commercial samples-A1O3-2-12% IDA
SA10021620191201-A+O Commercial samples-A3O1-2-22% IDA
SA10021720191201-A+O Commercial samples-A3O1-2-12% IDA
SA10021820191227-A+O-Commercial-A1O2-2-12% IDA
SA10021920191201-A+O Commercial samples-A1O1-2-12% IDA
SA10022020191227-A+O-Commercial-A2O1-2-12% IDA
SA10022120191227-A+O-Commercial-A1O3-2-22% IDA
SA10022220191201-A+O Commercial samples-A1O2-2-22% IDA
SA10022320191201-A+O Commercial samples-A1O2-2-12% IDA
SA10022420191227-A+O-Commercial-A2O1-2-22% IDA
SA10022520191227-A+O-Commercial-A1O2-2-22% IDA
SA10022620191201-A+O Commercial samples-A1O1-2-22% IDA
SA10022720191227-A+O-Commercial-A2O2-2-22% IDA
SA10022820191227-A+O-Commercial-A2O2-2-12% IDA
SA10022920191227-A+O-Commercial-A1O1-2-12% IDA
SA10023020191227-A+O-Commercial-A1O3-2-12% IDA
SA10023120191227-A+O-Commercial-A2O3-2-22% IDA
SA10023220191201-A+O Commercial samples-A3O2-2-22% IDA
SA10023320191201-A+O Commercial samples-A3O2-2-12% IDA
SA10023420181222-2%-IDA-32% IDA
SA10023520181222-2%-IDA-42% IDA
SA10023620181222-2%-IDA-12% IDA
SA10023720191201-A+O Commercial samples-A3O3-2-22% IDA
SA10023820191227-A+O-Commercial-A3O1-2-12% IDA
SA10023920191227-A+O-Commercial-A3O1-2-22% IDA
SA10024020191227-A+O-Commercial-A3O2-2-22% IDA
SA10024120191201-A+O Commercial samples-A2O1-2-22% IDA
SA10024220181222-2%-IDA-52% IDA
SA10024320191201-A+O Commercial samples-A2O3-2-12% IDA
SA10024420181222-2%-IDA-22% IDA
SA10024520191201-A+O Commercial samples-A2O2-2-12% IDA
SA10024620191201-A+O Commercial samples-A2O1-2-12% IDA
SA10024720181222-2%-IDA-62% IDA
SA10024820191201-A+O Commercial samples-A2O2-2-22% IDA
SA10024920191201-A+O Commercial samples-A3O3-2-12% IDA
SA10025020181222-2%-SWATH-12% SWATH
SA10025120181222-2%-SWATH-22% SWATH
SA10025220181222-2%-SWATH-62% SWATH
SA10025320181222-2%-SWATH-32% SWATH
SA10025420181222-2%-SWATH-42% SWATH
SA10025520181222-2%-SWATH-52% SWATH
SA10030420181222-5%-IDA-55% IDA
SA10030520181222-5%-IDA-65% IDA
SA10030620181222-5%-IDA-45% IDA
SA10030720181222-5%-IDA-35% IDA
SA10030820191201-A+O Commercial samples-A2O1-5-15% IDA
SA10030920181222-5%-IDA-25% IDA
SA10031020191201-A+O Commercial samples-A1O3-5-25% IDA
SA10031120191227-A+O-Commercial-A2O2-5-25% IDA
SA10031220191227-A+O-Commercial-A2O3-5-15% IDA
SA10031320191227-A+O-Commercial-A2O3-5-25% IDA
SA10031420191201-A+O Commercial samples-A2O1-5-25% IDA
SA10031520191201-A+O Commercial samples-A1O2-5-25% IDA
SA10031620191201-A+O Commercial samples-A1O2-5-15% IDA
SA10031720191201-A+O Commercial samples-A1O3-5-15% IDA
SA10031820191201-A+O Commercial samples-A3O3-5-25% IDA
SA10031920191201-A+O Commercial samples-A3O1-5-25% IDA
SA10032020191227-A+O-Commercial-A3O2-5-25% IDA
SA10032120191227-A+O-Commercial-A3O2-5-15% IDA
SA10032220191201-A+O Commercial samples-A3O1-5-15% IDA
SA10032320191201-A+O Commercial samples-A2O3-5-15% IDA
SA10032420191227-A+O-Commercial-A3O3-5-25% IDA
SA10032520191227-A+O-Commercial-A3O3-5-15% IDA
SA10032620191201-A+O Commercial samples-A2O3-5-25% IDA
SA10032720191227-A+O-Commercial-A1O1-5-15% IDA
SA10032820191227-A+O-Commercial-A1O1-5-25% IDA
SA10032920191227-A+O-Commercial-A3O1-5-25% IDA
SA10033020191227-A+O-Commercial-A3O1-5-15% IDA
SA10033120191201-A+O Commercial samples-A3O3-5-15% IDA
SA10033220191227-A+O-Commercial-A1O2-5-25% IDA
SA10033320191201-A+O Commercial samples-A2O2-5-15% IDA
SA10033420191201-A+O Commercial samples-A2O2-5-25% IDA
SA10033520191201-A+O Commercial samples-A3O2-5-15% IDA
SA10033620191201-A+O Commercial samples-A3O2-5-25% IDA
SA10033720191227-A+O-Commercial-A2O2-5-15% IDA
SA10033820181222-5%-IDA-15% IDA
SA10033920191227-A+O-Commercial-A2O1-5-15% IDA
SA10034020191227-A+O-Commercial-A2O1-5-25% IDA
SA10034120191227-A+O-Commercial-A1O3-5-15% IDA
SA10034220191227-A+O-Commercial-A1O3-5-25% IDA
SA10034320191201-A+O Commercial samples-A1O1-5-25% IDA
SA10034420191227-A+O-Commercial-A1O2-5-15% IDA
SA10034520191201-A+O Commercial samples-A1O1-5-15% IDA
SA10034620181222-5%-SWATH-65% SWATH
SA10034720181222-5%-SWATH-55% SWATH
SA10034820181222-5%-SWATH-35% SWATH
SA10034920181222-5%-SWATH-15% SWATH
SA10035020181222-5%-SWATH-45% SWATH
SA10035120181222-5%-SWATH-25% SWATH
SA10035220181208-AJ-IDA-0-4AJ IDA
SA10035320181208-AJ-IDA-0-5AJ IDA
SA10035420181208-AJ-IDA-0-6AJ IDA
SA10035520181208-AJ-IDA-0-2AJ IDA
SA10035620181208-AJ-IDA-0-3AJ IDA
SA10035720181208-AJ-IDA-0-7AJ IDA
SA10035820181208-AJ-IDA-0-1AJ IDA
SA10035920181208-AJ-SWATH-0-2AJ SWATH
SA10036020181208-AJ-SWATH-0-7AJ SWATH
SA10036120181208-AJ-SWATH-0-5AJ SWATH
SA10036220181208-AJ-SWATH-0-3AJ SWATH
SA10036320181208-AJ-SWATH-0-6AJ SWATH
SA10036420181208-AJ-SWATH-0-1AJ SWATH
SA10036520181208-AJ-SWATH-0-4AJ SWATH
SA10036620181208-OJ-IDA-0-7OJ IDA
SA10036720181208-OJ-IDA-0-6OJ IDA
SA10036820181208-OJ-IDA-0-4OJ IDA
SA10036920181208-OJ-IDA-0-1OJ IDA
SA10037020181208-OJ-IDA-0-3OJ IDA
SA10037120181208-OJ-IDA-0-5OJ IDA
SA10037220181208-OJ-IDA-0-2OJ IDA
SA10037320181208-OJ-SWATH-0-1OJ SWATH
SA10037420181208-OJ-SWATH-0-2OJ SWATH
SA10037520181208-OJ-SWATH-0-3OJ SWATH
SA10037620181208-OJ-SWATH-0-4OJ SWATH
SA10037720181208-OJ-SWATH-0-5OJ SWATH
SA10037820181208-OJ-SWATH-0-6OJ SWATH
SA10037920181208-OJ-SWATH-0-7OJ SWATH
SA10038020191227-A+O-Commercial-QC-16QC IDA
SA10038120191227-A+O-Commercial-QC-17QC IDA
SA100382QC-IDA-16QC IDA
SA10038320191227-A+O-Commercial-QC-36QC IDA
SA10038420191227-A+O-Commercial-QC-14QC IDA
SA10038520191227-A+O-Commercial-QC-21QC IDA
SA10038620191227-A+O-Commercial-QC-15QC IDA
SA10038720191227-A+O-Commercial-QC-13QC IDA
SA10038820191227-A+O-Commercial-QC-35QC IDA
SA10038920191227-A+O-Commercial-QC-19QC IDA
SA10039020191227-A+O-Commercial-QC-1QC IDA
SA10039120191227-A+O-Commercial-QC-7QC IDA
SA10039220181208-AJ-IDA-QC-1QC IDA
SA10039320191227-A+O-Commercial-QC-2QC IDA
SA10039420191227-A+O-Commercial-QC-3QC IDA
SA10039520191227-A+O-Commercial-QC-5QC IDA
SA10039620191227-A+O-Commercial-QC-4QC IDA
SA10039720181208-AJ-IDA-QC-2QC IDA
SA10039820191227-A+O-Commercial-QC-8QC IDA
SA10039920191227-A+O-Commercial-QC-6QC IDA
SA10040020191227-A+O-Commercial-QC-20QC IDA
SA10040120181208-OJ-IDA-QC-1QC IDA
SA10040220191227-A+O-Commercial-QC-12QC IDA
SA10040320191227-A+O-Commercial-QC-11QC IDA
SA10040420191227-A+O-Commercial-QC-9QC IDA
SA10040520191227-A+O-Commercial-QC-10QC IDA
SA10040620181208-OJ-IDA-QC-2QC IDA
SA100407QC-IDA-14QC IDA
SA10040820191201-A+O Commercial samples-QC-1QC IDA
SA10040920191201-A+O Commercial samples-QC-19QC IDA
SA10041020191201-A+O Commercial samples-QC-2QC IDA
SA10041120191201-A+O Commercial samples-QC-3QC IDA
SA10041220191201-A+O Commercial samples-QC-4QC IDA
SA10041320191201-A+O Commercial samples-QC-20QC IDA
SA10041420191201-A+O Commercial samples-QC-21QC IDA
SA100415QC-IDA-1QC IDA
SA10041620191227-A+O-Commercial-QC-32QC IDA
SA10041720191201-A+O Commercial samples-QC-22QC IDA
SA10041820191227-A+O-Commercial-QC-33QC IDA
SA10041920191227-A+O-Commercial-QC-34QC IDA
SA10042020191201-A+O Commercial samples-QC-5QC IDA
SA10042120191201-A+O Commercial samples-QC-6QC IDA
SA10042220191201-A+O Commercial samples-QC-13QC IDA
SA10042320191201-A+O Commercial samples-QC-12QC IDA
SA10042420191201-A+O Commercial samples-QC-14QC IDA
SA10042520191201-A+O Commercial samples-QC-15QC IDA
SA10042620191201-A+O Commercial samples-QC-16QC IDA
SA10042720191201-A+O Commercial samples-QC-11QC IDA
SA10042820191201-A+O Commercial samples-QC-10QC IDA
SA10042920191201-A+O Commercial samples-QC-7QC IDA
SA10043020191201-A+O Commercial samples-QC-8QC IDA
SA10043120191201-A+O Commercial samples-QC-18QC IDA
SA10043220191201-A+O Commercial samples-QC-9QC IDA
SA10043320191227-A+O-Commercial-QC-31QC IDA
SA100434QC-IDA-2QC IDA
SA10043520191227-A+O-Commercial-QC-26QC IDA
SA100436QC-IDA-12QC IDA
SA10043720191227-A+O-Commercial-QC-27QC IDA
SA100438QC-IDA-11QC IDA
SA100439QC-IDA-10QC IDA
SA100440QC-IDA-13QC IDA
SA10044120191201-A+O Commercial samples-QC-25QC IDA
SA10044220191227-A+O-Commercial-QC-24QC IDA
SA10044320191227-A+O-Commercial-QC-23QC IDA
SA100444QC-IDA-15QC IDA
SA10044520191201-A+O Commercial samples-QC-17QC IDA
SA10044620191227-A+O-Commercial-QC-25QC IDA
SA10044720191201-A+O Commercial samples-QC-24QC IDA
SA10044820191227-A+O-Commercial-QC-28QC IDA
SA100449QC-IDA-6QC IDA
SA10045020191227-A+O-Commercial-QC-18QC IDA
SA100451QC-IDA-5QC IDA
SA100452QC-IDA-4QC IDA
SA100453QC-IDA-3QC IDA
SA10045420191227-A+O-Commercial-QC-30QC IDA
SA10045520191227-A+O-Commercial-QC-29QC IDA
SA10045620191201-A+O Commercial samples-QC-23QC IDA
SA100457QC-IDA-9QC IDA
SA100458QC-IDA-8QC IDA
SA100459QC-IDA-7QC IDA
SA10046020191227-A+O-Commercial-QC-22QC IDA
SA100461QC-SWATH-7QC SWATH
SA100462QC-SWATH-5QC SWATH
SA100463QC-SWATH-15QC SWATH
SA100464QC-SWATH-11QC SWATH
SA100465QC-SWATH-4QC SWATH
SA100466QC-SWATH-16QC SWATH
SA100467QC-SWATH-3QC SWATH
SA100468QC-SWATH-2QC SWATH
SA100469QC-SWATH-1QC SWATH
SA100470QC-SWATH-14QC SWATH
SA100471QC-SWATH-6QC SWATH
SA10047220181208-OJ-SWATH-QC-1QC SWATH
SA100473QC-SWATH-10QC SWATH
SA10047420181208-AJ-SWATH-QC-2QC SWATH
SA10047520181208-OJ-SWATH-QC-2QC SWATH
SA100476QC-SWATH-12QC SWATH
SA100477QC-SWATH-8QC SWATH
SA100478QC-SWATH-9QC SWATH
SA100479QC-SWATH-13QC SWATH
SA10048020181208-AJ-SWATH-QC-1QC SWATH

Collection:

Collection ID:CO001443
Collection Summary:Introduction 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.
Collection Protocol Filename:xulei_cau_20200508_204508_PR_CO_Protocol.docx
Sample Type:Fruit juice

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.

Sample Preparation:

Sampleprep ID:SP001456
Sampleprep 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.

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 Type ESI
MS instrument type QTOF
MS instrument name ABI Sciex 6600 TripleTOF
Ion Mode POSITIVE
Units Peak area

Chromatography:

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

MS:

MS ID:MS002138
Analysis ID:AN002294
Instrument Name:ABI Sciex 6600 TripleTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Mass spectrometric analysis was performed with a Q-TOF MS (TripleTOF 6600, SCIEX, Redwood City, CA, USA) operating in the positive ion mode using a DuoSpray ion source. TOF MS scan and product ion scan for each sample were acquired by two different methods (including the QC samples): IDA-MS and SWATH-MS. The instrument was operated in the high sensitivity mode for product ion scan, and automatically calibrated every 6 sample injections using APCI positive calibration solution delivered via a calibration delivery system (SCIEX, Redwood City, CA, USA). The other experiment parameters for TOF MS scan were set as follows: curtain gas, 25 (arbitrary units); ion source gas 1, 50 (arbitrary units); ion source gas 2, 50 (arbitrary units); temperature, 500 °C; ion spray voltage floating, 5.5 kV; declustering potential, 60 V; collision energy, 10 eV. The IDA (cycle time 545 ms) was composed of a TOF MS scan (accumulation time, 50 ms; CE, 10 eV) and 15 dependent product ion scans (accumulation time, 30 ms each; CE, 35 eV) in the high-sensitivity mode with dynamic background subtraction. The SWATH (cycle time 545 ms) was composed of a TOF MS scan (accumulation time, 50 ms; CE, 10 eV) and a series of product ion scans (accumulation time, 30 ms each; CE, 35 eV) of 15 Q1 windows of 60 Da from m/z 100−1000 in the high-sensitivity mode. Mass ranges of TOF MS was m/z 100-1000 and product ion scans was m/z 50−1000 for both these two methods. QC samples were acquired throughout the run to monitor the instrument stability. The LC−MS data was acquired using Analyst TF 1.7.1 (SCIEX, Redwood City, CA, USA). For the fruit juice metabolomics study evaluation, UHPLC-Q-TOF data of apple juices and orange juices were processed by MarkerView 1.3.1 (SCIEX, Redwood City, CA, USA). The parameters were set as follow: RT tolerance 0.5 min, mass tolerance 10 ppm, minimum RT peak width 6 scans, noise threshold 100. And the list of MS1 features was exported for further analysis using Microsoft Office Excel 2016 (Microsoft Corporation, Redmond, Washington, USA). The extracted MS1 feature with detection rate greater 80% among the five replicate injections of QC sample were defined as detected ones. To compare the MS2 quantity and quality acquired by IDA-MS and SWATH-MS in the fruit juice metabolomics study, the data files were processed by PeakView 2.2 for in-house MS/MS phenol library matching, and the freely available MS-DIAL software Version 3.40 (http://prime.psc.riken.jp/Metabolomics_Software/MS-DIAL/) for MassBank of North America (MONA, http://mona.fiehnlab.ucdavis.edu/) library (after filtering based on instrument type) putative annotation. And the annotation level is level 2 (Putatively annotated compounds) according to Metabolomics Standards Initiative standards. MS-DIAL is designed as a universal program for MS data processing that supports any mass spectrometry approach. It is vendor independent and supports data conversion from file formats of many instrument manufacturers. It also supports any data acquisition method, from nominal or accurate mass analysis to data-dependent or data-independent MS/MS. For the fruit juice authenticity study comparison, the UHPLC-Q-TOF data of orange juices, apple juices and orange juices adulterated with different proportions (1%, 2%, 5%, 10%, 15% and 20%) of apple juice acquired by IDA-MS and SWATH-MS were processed by MarkerView Version 1.3.1, and the parameters were set as in the fruit juice metabolomics. The exported MS1 peak list was analyzed by Microsoft Office Excel 2016 to filter the MS1 features whose detection rate were lower than 80% or relative standard deviations of the quality control group were higher than 30%. Then the table was uploaded to Metaboanalyst (https://www.metaboanalyst.ca/), and the missing values were replaced by a small value, none filtering for features was used. After log transformation and auto scaling, principal component analysis (PCA) and hierarchical clustering analysis (HCA), student’s t-test, as well as fold change analysis were conducted. And SIMCA 14.1 (Umetrics, Sweden) was used for the orthogonal projection to latent structures discriminant analysis (OPLS-DA) mode construction. The MS2 spectra of potential markers were exported from MarkerView 1.3.1 to MS-FINDER software (version 3.16) for the potential marker annotation by matching with the in-built databases, such as Massbank, GNPS, HMDB and FooDB. And the MoNA database from Massbank of North American (http://mona.fiehnlab.ucdavis.edu) was downloaded and searched by the MS-FINDER simultaneously. The METLIN database was searched using MassHunter PCDL Version B.07.00 (Agilent, USA). The parameters, MS1 tolerance and MS2 tolerance, were set as 10 ppm and 15 ppm. The standard confirmation of potential markers was conducted by comparing the retention time as well as the MS2 fragments. For the potential marker test and model construction/validation in commercial samples, the peak area table of the potential markers was exported from MultiQuant 3.0.3 (SCIEX, Redwood City, CA, USA), and imported to the Excel tool, DD-SIMCA, for model construction and validation. MarkerView; Excel; Metaboanalyst;SIMCA;MS-FINDER
Ion Mode:POSITIVE
  logo