{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002169","ANALYSIS_ID":"AN003554","VERSION":"1","CREATED_ON":"May 10, 2022, 6:33 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics for the authentication of Sengcu rice","PROJECT_TYPE":"MS Untargeted analysis","PROJECT_SUMMARY":"Identifying putative key metabolites from fingerprinting metabolomics for the authentication of rice origin: A case study of Sengcu rice","INSTITUTE":"Institute of Chemistry, Vietnam Academy of Science and Technology","LABORATORY":"Laboratory of Environmental and Bioorganic Chemistry","LAST_NAME":"Dao","FIRST_NAME":"Yen Hai","ADDRESS":"18 Hoang Quoc Viet Street, Hanoi, 100000, Vietnam","EMAIL":"hoasinhmoitruong.vast@gmail.com","PHONE":"+84 985859795","FUNDING_SOURCE":"Vietnam Academy of Science and Technology","PROJECT_COMMENTS":"Grant number TĐNDTP.03/19-21"},

"STUDY":{"STUDY_TITLE":"Identifying putative key metabolites from fingerprinting metabolomics for the authentication of rice origin: A case study of Sengcu rice","STUDY_TYPE":"MS Untargeted analysis","STUDY_SUMMARY":"The expanding scale and nature of rice fraud in the global food system has caused major economic and human health concerns. Herein, an untargeted metabolomics approach based on the UHPLC-Q-Orbitrap-HRMS system was utilized for the discrimination between authentic and commercial Sengcu rice, a local specialty cultivated by terraced farming in northern Vietnam. A total of 8398 positive and 5250 negative mode compounds were introduced to multivariate statistical analyses for the construction of classification models. The first two principal components explaining 52% of the total variance in both datasets exhibited distinguished clusters of authentic against commercial Sengcu rice. Partial least squares-discriminant analysis models were optimized to obtain the optimal number of retained components, the optimal number of variables retained in each component and the best prediction distance type for model evaluation. One component containing five positive (DMG, RSA, RCA, PAL and BOSe) and six negative mode variables (PXP, RXP, TDHP, ISS, MXP and RGB) was sufficient to discriminate between authentic and commercial Sengcu rice. The classification error rate was less than 1.1310-4, as determined from repeated k-fold cross validation. These putative signature metabolites clearly separated authentic and commercial Sengcu rice in the hierarchical clustering models. In addition, the isolated metabolites also reflected the cultivation practices of terraced farming of authentic Sengcu rice. Overall, we have proposed an effective method for the identification of key metabolites from fingerprinting metabolomics, and it could serve as a fundamental approach for other in-depth food authentication studies.","INSTITUTE":"Institute of Chemistry, Vietnam Academy of Science and Technology","LABORATORY":"Laboratory of Environmental and Bioorganic Chemistry","LAST_NAME":"Dao","FIRST_NAME":"Yen Hai","ADDRESS":"18 Hoang Quoc Viet Street, Hanoi, 100000, Vietnam","EMAIL":"hoasinhmoitruong.vast@gmail.com","PHONE":"+84 985859795","NUM_GROUPS":"2","TOTAL_SUBJECTS":"71"},

"SUBJECT":{"SUBJECT_TYPE":"Plant","SUBJECT_SPECIES":"Oryza sativa"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"M19_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M20_SUNG_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M20_SUNG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M22_HOA_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M22_HOA.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M29_QUANG_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M29_QUANG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M35_HUYEN_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M35_HUYEN.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M38_UT_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M38_UT.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M39_THO_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M39_THO.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"MV28_SANG_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_MV28_SANG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M24_TRUYEN_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M24_TRUYEN.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M25_BICH_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M25_BICH.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M33_MINH_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M33_MINH.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M34_LAN_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M34_LAN.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M4_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M7_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M10_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M12_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M15_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M16_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M23_VINH_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M23_VINH.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M26_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M26.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M30_PHONG_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M30_PHONG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M31_BINH_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M31_BINH.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M32_KIEN_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M32_KIEN.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M37_HANG_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M37_HANG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M1_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M2_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M3_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M5_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M6_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M9_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M11_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M13_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M14_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M17_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M27_CAU_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M27_CAU.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M36_THOM_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M36_THOM.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M18_Positive",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_M18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB1_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB2_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB3_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB4_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB5_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB6_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB7_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB8_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB9_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB10_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_DB10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC1_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC2_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC3_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC4_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC5_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC6_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC7_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC8_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC9_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC10_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC11_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC12_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC13_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC14_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC15_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC16_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC17_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC18_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC19_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC20_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC20.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC21_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC22_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC22.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC23_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC23.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC24_Positive",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Positive"},
"Additional sample data":{"RAW_FILE_NAME":"P_LC24.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M19_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M20_SUNG_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M20_SUNG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M22_HOA_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M22_HOA.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M29_QUANG_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M29_QUANG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M35_HUYEN_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M35_HUYEN.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M38_UT_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M38_UT.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M39_THO_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M39_THO.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"MV28_SANG_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_MV28_SANG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M24_TRUYEN_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M24_TRUYEN.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M25_BICH_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M25_BICH.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M33_MINH_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M33_MINH.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M34_LAN_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M34_LAN.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M4_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M7_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M10_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M12_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M15_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M16_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M23_VINH_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M23_VINH.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M26_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M26.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M30_PHONG_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M30_PHONG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M31_BINH_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M31_BINH.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M32_KIEN_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M32_KIEN.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M37_HANG_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M37_HANG.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M1_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M2_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M3_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M5_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M6_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M9_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M11_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M13_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M14_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M17_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M27_CAU_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M27_CAU.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M36_THOM_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M36_THOM.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"M18_Negative",
"Factors":{"Group":"Authentic Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_M18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB1_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB2_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB3_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB4_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB5_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB6_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB7_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB8_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB9_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"DB10_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_DB10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC1_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC2_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC3_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC4_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC5_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC6_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC7_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC8_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC9_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC10_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC11_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC12_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC13_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC14_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC15_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC16_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC17_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC18_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC19_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC20_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC20.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC21_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC22_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC22.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC23_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC23.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"LC24_Negative",
"Factors":{"Group":"Commercial Sengcu rice","Treatment":"Negative"},
"Additional sample data":{"RAW_FILE_NAME":"N_LC24.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"A total of 71 Sengcu rice samples (hereafter referred to as ‘Sengcu samples’) of the 2020 spring crop were employed for the assessment of metabolic variation between authentic (n = 37) and commercial groups (n = 34). The authentic group comprised 37 samples, each of which was originally cultivated from a separate rice paddy in Muong Vi village, Bat Xat district, Lao Cai province (22.607916 N, 103.704403 E, approximately 2314 m above sea level). Meanwhile, the commercial Sengcu samples were collectively obtained from different local market vendors in Lao Cai and Dien Bien provinces, with 24 and 10 samples per region, respectively. Since the cultivation locations of those commercial samples were not available, each commercial sample was collected from a local market, and the distance between every two markets ranged from 10 to 15 km to minimize pseudoreplication. These commercial samples were intentionally gathered immediately after the spring harvesting season of 2020 to ensure compatibility with authentic samples.","SAMPLE_TYPE":"Rice grain"},

"TREATMENT":{"TREATMENT_SUMMARY":"A total of 71 Sengcu rice samples of the 2020 spring crop were employed for the assessment of metabolic variation between authentic (n = 37) and commercial groups (n = 34). Two analysis polarity modes, positive and negative ionization, were implemented on the samples. The capillary voltage was 3.0 kV in positive mode and -2.5 kV in negative mode."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Extraction of rice samples followed the ultrasonically assisted extraction (UAE) procedure with slight adjustments (Xiao et al., 2018). An A&D HR-120 research-grade analytical balance (A&D, Tokyo, Japan), a Universal 320 centrifuge (Hettich, Georgia, USA) and an Elmasonic 80H ultrasonic bath (Elma Schmidbauer, Singen, Germany) were used for sample extraction. First, each sample was sieved through a 100-m sieve, and then 500  0.1 mg of each homogenized sample was inserted into a 15-mL falcon tube. Afterward, 5 mL of solvent containing ultra-pure water and methanol (1/1, v/v) was added to the tube, and the sample was sonicated for 30 min at 40C and then centrifuged at 6080 x g. The supernatant was filtered through a 0.22-m nylon filter. Consequently, 1 mL of filtered solution was transferred into a dark vial and analyzed by UHPLC-Q-Orbitrap-HRMS as described previously. Procedure blanks consisting of water and methanol (1/1, v/v) were injected after each analyzed sample for background interference removal. Two standard calibrated solutions, Pierce LTQ Velos ESI Positive Ion and Pierce LTQ Velos ESI Negative Ion, were used at the beginning, at the end of each run and after each batch of fifteen analyzed samples."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Thermo Hypersil GOLD aQ C18 Polar Endcapped column (150 x 2.1 mm i.d. x 3 um)"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Focus","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Signal detection was carried out in both positive and negative modes in the combination of “Full-scan” (FullMS) and “All-Ion Fragmentation” (AIF) experiments. Regarding FullMS, the inspected mass ranged from 100 to 1600 Da under a resolution of 70 000 FWHM with m/z = 200. The automatic gain control (AGC) target was 106, the maximum injection time (IT) was 50 ms in both modes, and the radio frequency (RF) lens was 50 Hz. Throughout the FullMS experiment, the higher-energy collisional dissociation collision cell was switched off. In terms of AIF, the precursor fragmentation in positive and negative polarities was between 80 and 1000 Da mass range under a resolution of 35 000 FWHM with m/z = 200 and a normalized collision energy of 35%. An isolation window of 2 m/z was used with an AGC target of 105, an IT of 50 ms in both modes and an RF lens of 50 Hz. The UHPLC-Q-Orbitrap-HRMS system was operated using XcaliburTM 4.1 software (Thermo Fisher Scientific, Massachusetts, USA).","MS_RESULTS_FILE":"ST002169_AN003554_Results.txt UNITS:m/z values Has m/z:Yes Has RT:Yes RT units:Minutes"}

}