#METABOLOMICS WORKBENCH YenHDao_20220508_201929 DATATRACK_ID:3228 STUDY_ID:ST002169 ANALYSIS_ID:AN003554 PROJECT_ID:PR001380 VERSION 1 CREATED_ON May 10, 2022, 6:33 pm #PROJECT PR:PROJECT_TITLE Metabolomics for the authentication of Sengcu rice PR:PROJECT_TYPE MS Untargeted analysis PR:PROJECT_SUMMARY Identifying putative key metabolites from fingerprinting metabolomics for the PR:PROJECT_SUMMARY authentication of rice origin: A case study of Sengcu rice PR:INSTITUTE Institute of Chemistry, Vietnam Academy of Science and Technology PR:LABORATORY Laboratory of Environmental and Bioorganic Chemistry PR:LAST_NAME Dao PR:FIRST_NAME Yen Hai PR:ADDRESS 18 Hoang Quoc Viet Street, Hanoi, 100000, Vietnam PR:EMAIL hoasinhmoitruong.vast@gmail.com PR:PHONE +84 985859795 PR:FUNDING_SOURCE Vietnam Academy of Science and Technology PR:PROJECT_COMMENTS Grant number TĐNDTP.03/19-21 #STUDY ST:STUDY_TITLE Identifying putative key metabolites from fingerprinting metabolomics for the ST:STUDY_TITLE authentication of rice origin: A case study of Sengcu rice ST:STUDY_TYPE MS Untargeted analysis ST:STUDY_SUMMARY The expanding scale and nature of rice fraud in the global food system has ST:STUDY_SUMMARY caused major economic and human health concerns. Herein, an untargeted ST:STUDY_SUMMARY metabolomics approach based on the UHPLC-Q-Orbitrap-HRMS system was utilized for ST:STUDY_SUMMARY the discrimination between authentic and commercial Sengcu rice, a local ST:STUDY_SUMMARY specialty cultivated by terraced farming in northern Vietnam. A total of 8398 ST:STUDY_SUMMARY positive and 5250 negative mode compounds were introduced to multivariate ST:STUDY_SUMMARY statistical analyses for the construction of classification models. The first ST:STUDY_SUMMARY two principal components explaining 52% of the total variance in both datasets ST:STUDY_SUMMARY exhibited distinguished clusters of authentic against commercial Sengcu rice. ST:STUDY_SUMMARY Partial least squares-discriminant analysis models were optimized to obtain the ST:STUDY_SUMMARY optimal number of retained components, the optimal number of variables retained ST:STUDY_SUMMARY in each component and the best prediction distance type for model evaluation. ST:STUDY_SUMMARY One component containing five positive (DMG, RSA, RCA, PAL and BOSe) and six ST:STUDY_SUMMARY negative mode variables (PXP, RXP, TDHP, ISS, MXP and RGB) was sufficient to ST:STUDY_SUMMARY discriminate between authentic and commercial Sengcu rice. The classification ST:STUDY_SUMMARY error rate was less than 1.1310-4, as determined from repeated k-fold cross ST:STUDY_SUMMARY validation. These putative signature metabolites clearly separated authentic and ST:STUDY_SUMMARY commercial Sengcu rice in the hierarchical clustering models. In addition, the ST:STUDY_SUMMARY isolated metabolites also reflected the cultivation practices of terraced ST:STUDY_SUMMARY farming of authentic Sengcu rice. Overall, we have proposed an effective method ST:STUDY_SUMMARY for the identification of key metabolites from fingerprinting metabolomics, and ST:STUDY_SUMMARY it could serve as a fundamental approach for other in-depth food authentication ST:STUDY_SUMMARY studies. ST:INSTITUTE Institute of Chemistry, Vietnam Academy of Science and Technology ST:LABORATORY Laboratory of Environmental and Bioorganic Chemistry ST:LAST_NAME Dao ST:FIRST_NAME Yen Hai ST:ADDRESS 18 Hoang Quoc Viet Street, Hanoi, 100000, Vietnam ST:EMAIL hoasinhmoitruong.vast@gmail.com ST:PHONE +84 985859795 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 71 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Oryza sativa #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - M19_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M19.mzML SUBJECT_SAMPLE_FACTORS - M20_SUNG_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M20_SUNG.mzML SUBJECT_SAMPLE_FACTORS - M22_HOA_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M22_HOA.mzML SUBJECT_SAMPLE_FACTORS - M29_QUANG_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M29_QUANG.mzML SUBJECT_SAMPLE_FACTORS - M35_HUYEN_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M35_HUYEN.mzML SUBJECT_SAMPLE_FACTORS - M38_UT_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M38_UT.mzML SUBJECT_SAMPLE_FACTORS - M39_THO_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M39_THO.mzML SUBJECT_SAMPLE_FACTORS - MV28_SANG_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_MV28_SANG.mzML SUBJECT_SAMPLE_FACTORS - M24_TRUYEN_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M24_TRUYEN.mzML SUBJECT_SAMPLE_FACTORS - M25_BICH_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M25_BICH.mzML SUBJECT_SAMPLE_FACTORS - M33_MINH_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M33_MINH.mzML SUBJECT_SAMPLE_FACTORS - M34_LAN_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M34_LAN.mzML SUBJECT_SAMPLE_FACTORS - M4_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M4.mzML SUBJECT_SAMPLE_FACTORS - M7_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M7.mzML SUBJECT_SAMPLE_FACTORS - M10_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M10.mzML SUBJECT_SAMPLE_FACTORS - M12_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M12.mzML SUBJECT_SAMPLE_FACTORS - M15_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M15.mzML SUBJECT_SAMPLE_FACTORS - M16_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M16.mzML SUBJECT_SAMPLE_FACTORS - M23_VINH_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M23_VINH.mzML SUBJECT_SAMPLE_FACTORS - M26_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M26.mzML SUBJECT_SAMPLE_FACTORS - M30_PHONG_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M30_PHONG.mzML SUBJECT_SAMPLE_FACTORS - M31_BINH_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M31_BINH.mzML SUBJECT_SAMPLE_FACTORS - M32_KIEN_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M32_KIEN.mzML SUBJECT_SAMPLE_FACTORS - M37_HANG_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M37_HANG.mzML SUBJECT_SAMPLE_FACTORS - M1_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M1.mzML SUBJECT_SAMPLE_FACTORS - M2_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M2.mzML SUBJECT_SAMPLE_FACTORS - M3_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M3.mzML SUBJECT_SAMPLE_FACTORS - M5_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M5.mzML SUBJECT_SAMPLE_FACTORS - M6_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M6.mzML SUBJECT_SAMPLE_FACTORS - M9_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M9.mzML SUBJECT_SAMPLE_FACTORS - M11_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M11.mzML SUBJECT_SAMPLE_FACTORS - M13_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M13.mzML SUBJECT_SAMPLE_FACTORS - M14_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M14.mzML SUBJECT_SAMPLE_FACTORS - M17_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M17.mzML SUBJECT_SAMPLE_FACTORS - M27_CAU_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M27_CAU.mzML SUBJECT_SAMPLE_FACTORS - M36_THOM_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M36_THOM.mzML SUBJECT_SAMPLE_FACTORS - M18_Positive Group:Authentic Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_M18.mzML SUBJECT_SAMPLE_FACTORS - DB1_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB1.mzML SUBJECT_SAMPLE_FACTORS - DB2_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB2.mzML SUBJECT_SAMPLE_FACTORS - DB3_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB3.mzML SUBJECT_SAMPLE_FACTORS - DB4_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB4.mzML SUBJECT_SAMPLE_FACTORS - DB5_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB5.mzML SUBJECT_SAMPLE_FACTORS - DB6_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB6.mzML SUBJECT_SAMPLE_FACTORS - DB7_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB7.mzML SUBJECT_SAMPLE_FACTORS - DB8_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB8.mzML SUBJECT_SAMPLE_FACTORS - DB9_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB9.mzML SUBJECT_SAMPLE_FACTORS - DB10_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_DB10.mzML SUBJECT_SAMPLE_FACTORS - LC1_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC1.mzML SUBJECT_SAMPLE_FACTORS - LC2_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC2.mzML SUBJECT_SAMPLE_FACTORS - LC3_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC3.mzML SUBJECT_SAMPLE_FACTORS - LC4_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC4.mzML SUBJECT_SAMPLE_FACTORS - LC5_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC5.mzML SUBJECT_SAMPLE_FACTORS - LC6_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC6.mzML SUBJECT_SAMPLE_FACTORS - LC7_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC7.mzML SUBJECT_SAMPLE_FACTORS - LC8_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC8.mzML SUBJECT_SAMPLE_FACTORS - LC9_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC9.mzML SUBJECT_SAMPLE_FACTORS - LC10_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC10.mzML SUBJECT_SAMPLE_FACTORS - LC11_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC11.mzML SUBJECT_SAMPLE_FACTORS - LC12_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC12.mzML SUBJECT_SAMPLE_FACTORS - LC13_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC13.mzML SUBJECT_SAMPLE_FACTORS - LC14_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC14.mzML SUBJECT_SAMPLE_FACTORS - LC15_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC15.mzML SUBJECT_SAMPLE_FACTORS - LC16_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC16.mzML SUBJECT_SAMPLE_FACTORS - LC17_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC17.mzML SUBJECT_SAMPLE_FACTORS - LC18_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC18.mzML SUBJECT_SAMPLE_FACTORS - LC19_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC19.mzML SUBJECT_SAMPLE_FACTORS - LC20_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC20.mzML SUBJECT_SAMPLE_FACTORS - LC21_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC21.mzML SUBJECT_SAMPLE_FACTORS - LC22_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC22.mzML SUBJECT_SAMPLE_FACTORS - LC23_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC23.mzML SUBJECT_SAMPLE_FACTORS - LC24_Positive Group:Commercial Sengcu rice | Treatment:Positive RAW_FILE_NAME=P_LC24.mzML SUBJECT_SAMPLE_FACTORS - M19_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M19.mzML SUBJECT_SAMPLE_FACTORS - M20_SUNG_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M20_SUNG.mzML SUBJECT_SAMPLE_FACTORS - M22_HOA_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M22_HOA.mzML SUBJECT_SAMPLE_FACTORS - M29_QUANG_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M29_QUANG.mzML SUBJECT_SAMPLE_FACTORS - M35_HUYEN_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M35_HUYEN.mzML SUBJECT_SAMPLE_FACTORS - M38_UT_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M38_UT.mzML SUBJECT_SAMPLE_FACTORS - M39_THO_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M39_THO.mzML SUBJECT_SAMPLE_FACTORS - MV28_SANG_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_MV28_SANG.mzML SUBJECT_SAMPLE_FACTORS - M24_TRUYEN_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M24_TRUYEN.mzML SUBJECT_SAMPLE_FACTORS - M25_BICH_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M25_BICH.mzML SUBJECT_SAMPLE_FACTORS - M33_MINH_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M33_MINH.mzML SUBJECT_SAMPLE_FACTORS - M34_LAN_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M34_LAN.mzML SUBJECT_SAMPLE_FACTORS - M4_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M4.mzML SUBJECT_SAMPLE_FACTORS - M7_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M7.mzML SUBJECT_SAMPLE_FACTORS - M10_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M10.mzML SUBJECT_SAMPLE_FACTORS - M12_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M12.mzML SUBJECT_SAMPLE_FACTORS - M15_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M15.mzML SUBJECT_SAMPLE_FACTORS - M16_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M16.mzML SUBJECT_SAMPLE_FACTORS - M23_VINH_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M23_VINH.mzML SUBJECT_SAMPLE_FACTORS - M26_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M26.mzML SUBJECT_SAMPLE_FACTORS - M30_PHONG_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M30_PHONG.mzML SUBJECT_SAMPLE_FACTORS - M31_BINH_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M31_BINH.mzML SUBJECT_SAMPLE_FACTORS - M32_KIEN_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M32_KIEN.mzML SUBJECT_SAMPLE_FACTORS - M37_HANG_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M37_HANG.mzML SUBJECT_SAMPLE_FACTORS - M1_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M1.mzML SUBJECT_SAMPLE_FACTORS - M2_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M2.mzML SUBJECT_SAMPLE_FACTORS - M3_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M3.mzML SUBJECT_SAMPLE_FACTORS - M5_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M5.mzML SUBJECT_SAMPLE_FACTORS - M6_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M6.mzML SUBJECT_SAMPLE_FACTORS - M9_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M9.mzML SUBJECT_SAMPLE_FACTORS - M11_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M11.mzML SUBJECT_SAMPLE_FACTORS - M13_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M13.mzML SUBJECT_SAMPLE_FACTORS - M14_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M14.mzML SUBJECT_SAMPLE_FACTORS - M17_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M17.mzML SUBJECT_SAMPLE_FACTORS - M27_CAU_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M27_CAU.mzML SUBJECT_SAMPLE_FACTORS - M36_THOM_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M36_THOM.mzML SUBJECT_SAMPLE_FACTORS - M18_Negative Group:Authentic Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_M18.mzML SUBJECT_SAMPLE_FACTORS - DB1_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB1.mzML SUBJECT_SAMPLE_FACTORS - DB2_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB2.mzML SUBJECT_SAMPLE_FACTORS - DB3_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB3.mzML SUBJECT_SAMPLE_FACTORS - DB4_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB4.mzML SUBJECT_SAMPLE_FACTORS - DB5_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB5.mzML SUBJECT_SAMPLE_FACTORS - DB6_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB6.mzML SUBJECT_SAMPLE_FACTORS - DB7_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB7.mzML SUBJECT_SAMPLE_FACTORS - DB8_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB8.mzML SUBJECT_SAMPLE_FACTORS - DB9_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB9.mzML SUBJECT_SAMPLE_FACTORS - DB10_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_DB10.mzML SUBJECT_SAMPLE_FACTORS - LC1_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC1.mzML SUBJECT_SAMPLE_FACTORS - LC2_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC2.mzML SUBJECT_SAMPLE_FACTORS - LC3_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC3.mzML SUBJECT_SAMPLE_FACTORS - LC4_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC4.mzML SUBJECT_SAMPLE_FACTORS - LC5_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC5.mzML SUBJECT_SAMPLE_FACTORS - LC6_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC6.mzML SUBJECT_SAMPLE_FACTORS - LC7_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC7.mzML SUBJECT_SAMPLE_FACTORS - LC8_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC8.mzML SUBJECT_SAMPLE_FACTORS - LC9_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC9.mzML SUBJECT_SAMPLE_FACTORS - LC10_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC10.mzML SUBJECT_SAMPLE_FACTORS - LC11_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC11.mzML SUBJECT_SAMPLE_FACTORS - LC12_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC12.mzML SUBJECT_SAMPLE_FACTORS - LC13_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC13.mzML SUBJECT_SAMPLE_FACTORS - LC14_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC14.mzML SUBJECT_SAMPLE_FACTORS - LC15_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC15.mzML SUBJECT_SAMPLE_FACTORS - LC16_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC16.mzML SUBJECT_SAMPLE_FACTORS - LC17_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC17.mzML SUBJECT_SAMPLE_FACTORS - LC18_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC18.mzML SUBJECT_SAMPLE_FACTORS - LC19_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC19.mzML SUBJECT_SAMPLE_FACTORS - LC20_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC20.mzML SUBJECT_SAMPLE_FACTORS - LC21_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC21.mzML SUBJECT_SAMPLE_FACTORS - LC22_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC22.mzML SUBJECT_SAMPLE_FACTORS - LC23_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC23.mzML SUBJECT_SAMPLE_FACTORS - LC24_Negative Group:Commercial Sengcu rice | Treatment:Negative RAW_FILE_NAME=N_LC24.mzML #COLLECTION CO:COLLECTION_SUMMARY A total of 71 Sengcu rice samples (hereafter referred to as ‘Sengcu CO:COLLECTION_SUMMARY samples’) of the 2020 spring crop were employed for the assessment of CO:COLLECTION_SUMMARY metabolic variation between authentic (n = 37) and commercial groups (n = 34). CO:COLLECTION_SUMMARY The authentic group comprised 37 samples, each of which was originally CO:COLLECTION_SUMMARY cultivated from a separate rice paddy in Muong Vi village, Bat Xat district, Lao CO:COLLECTION_SUMMARY Cai province (22.607916 N, 103.704403 E, approximately 2314 m above sea CO:COLLECTION_SUMMARY level). Meanwhile, the commercial Sengcu samples were collectively obtained from CO:COLLECTION_SUMMARY different local market vendors in Lao Cai and Dien Bien provinces, with 24 and CO:COLLECTION_SUMMARY 10 samples per region, respectively. Since the cultivation locations of those CO:COLLECTION_SUMMARY commercial samples were not available, each commercial sample was collected from CO:COLLECTION_SUMMARY a local market, and the distance between every two markets ranged from 10 to 15 CO:COLLECTION_SUMMARY km to minimize pseudoreplication. These commercial samples were intentionally CO:COLLECTION_SUMMARY gathered immediately after the spring harvesting season of 2020 to ensure CO:COLLECTION_SUMMARY compatibility with authentic samples. CO:SAMPLE_TYPE Rice grain #TREATMENT TR:TREATMENT_SUMMARY A total of 71 Sengcu rice samples of the 2020 spring crop were employed for the TR:TREATMENT_SUMMARY assessment of metabolic variation between authentic (n = 37) and commercial TR:TREATMENT_SUMMARY groups (n = 34). Two analysis polarity modes, positive and negative ionization, TR:TREATMENT_SUMMARY were implemented on the samples. The capillary voltage was 3.0 kV in positive TR:TREATMENT_SUMMARY mode and -2.5 kV in negative mode. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction of rice samples followed the ultrasonically assisted extraction (UAE) SP:SAMPLEPREP_SUMMARY procedure with slight adjustments (Xiao et al., 2018). An A&D HR-120 SP:SAMPLEPREP_SUMMARY research-grade analytical balance (A&D, Tokyo, Japan), a Universal 320 SP:SAMPLEPREP_SUMMARY centrifuge (Hettich, Georgia, USA) and an Elmasonic 80H ultrasonic bath (Elma SP:SAMPLEPREP_SUMMARY Schmidbauer, Singen, Germany) were used for sample extraction. First, each SP:SAMPLEPREP_SUMMARY sample was sieved through a 100-m sieve, and then 500 0.1 mg of each SP:SAMPLEPREP_SUMMARY homogenized sample was inserted into a 15-mL falcon tube. Afterward, 5 mL of SP:SAMPLEPREP_SUMMARY solvent containing ultra-pure water and methanol (1/1, v/v) was added to the SP:SAMPLEPREP_SUMMARY tube, and the sample was sonicated for 30 min at 40C and then centrifuged at SP:SAMPLEPREP_SUMMARY 6080 x g. The supernatant was filtered through a 0.22-m nylon filter. SP:SAMPLEPREP_SUMMARY Consequently, 1 mL of filtered solution was transferred into a dark vial and SP:SAMPLEPREP_SUMMARY analyzed by UHPLC-Q-Orbitrap-HRMS as described previously. Procedure blanks SP:SAMPLEPREP_SUMMARY consisting of water and methanol (1/1, v/v) were injected after each analyzed SP:SAMPLEPREP_SUMMARY sample for background interference removal. Two standard calibrated solutions, SP:SAMPLEPREP_SUMMARY Pierce LTQ Velos ESI Positive Ion and Pierce LTQ Velos ESI Negative Ion, were SP:SAMPLEPREP_SUMMARY used at the beginning, at the end of each run and after each batch of fifteen SP:SAMPLEPREP_SUMMARY analyzed samples. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Thermo Hypersil GOLD aQ C18 Polar Endcapped column (150 x 2.1 mm i.d. x 3 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Focus MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Signal detection was carried out in both positive and negative modes in the MS:MS_COMMENTS combination of “Full-scan” (FullMS) and “All-Ion Fragmentation” (AIF) MS:MS_COMMENTS experiments. Regarding FullMS, the inspected mass ranged from 100 to 1600 Da MS:MS_COMMENTS under a resolution of 70 000 FWHM with m/z = 200. The automatic gain control MS:MS_COMMENTS (AGC) target was 106, the maximum injection time (IT) was 50 ms in both modes, MS:MS_COMMENTS and the radio frequency (RF) lens was 50 Hz. Throughout the FullMS experiment, MS:MS_COMMENTS the higher-energy collisional dissociation collision cell was switched off. In MS:MS_COMMENTS terms of AIF, the precursor fragmentation in positive and negative polarities MS:MS_COMMENTS was between 80 and 1000 Da mass range under a resolution of 35 000 FWHM with m/z MS:MS_COMMENTS = 200 and a normalized collision energy of 35%. An isolation window of 2 m/z was MS:MS_COMMENTS used with an AGC target of 105, an IT of 50 ms in both modes and an RF lens of MS:MS_COMMENTS 50 Hz. The UHPLC-Q-Orbitrap-HRMS system was operated using XcaliburTM 4.1 MS:MS_COMMENTS software (Thermo Fisher Scientific, Massachusetts, USA). MS:MS_RESULTS_FILE ST002169_AN003554_Results.txt UNITS:m/z values Has m/z:Yes Has RT:Yes RT units:Minutes #END