#METABOLOMICS WORKBENCH lleonca_20250522_123227 DATATRACK_ID:5939 STUDY_ID:ST003936 ANALYSIS_ID:AN006479 PROJECT_ID:PR002466 VERSION 1 CREATED_ON June 3, 2025, 9:08 pm #PROJECT PR:PROJECT_TITLE Metabolomic analysis of breast cancer in Colombian patients: Exploring molecular PR:PROJECT_TITLE signatures in different subtypes and stages PR:PROJECT_SUMMARY Breast cancer is a neoplasm characterized by high heterogeneity, influenced by PR:PROJECT_SUMMARY intrinsic molecular subtypes and clinical stage, aspects that remain PR:PROJECT_SUMMARY underexplored in the Colombian population. This study aimed to characterize the PR:PROJECT_SUMMARY metabolic alterations associated with subtypes and disease pro-gression using an PR:PROJECT_SUMMARY untargeted metabolomics approach in a cohort of newly diagnosed, PR:PROJECT_SUMMARY treat-ment-naive Colombian women. Samples were analyzed using LC-QTOF-MS and PR:PROJECT_SUMMARY GC-QTOF-MS, along with amino acid profiling to improve metabolite coverage. PR:PROJECT_SUMMARY Alterations consistent with previous studies were identified; however, the PR:PROJECT_SUMMARY Luminal B subtype showed elevated levels of long-chain acylcarnitines, along PR:PROJECT_SUMMARY with higher concentrations of free fatty acids compared to other subtypes. It PR:PROJECT_SUMMARY also presented elevated levels of carbohydrates and essential glycolytic PR:PROJECT_SUMMARY intermediates, suggesting that this subtype may adopt a hybrid metabolic PR:PROJECT_SUMMARY phenotype characterized by increased glycolytic flux as well as enhanced fatty PR:PROJECT_SUMMARY acid catabolism. TNM (Tumor, Node, Metastasis) staging analysis showed PR:PROJECT_SUMMARY progres-sive metabolic reprogramming of breast cancer. In advanced stages, a PR:PROJECT_SUMMARY sustained increase in phosphatidylcholines and a decrease in PR:PROJECT_SUMMARY lysophosphatidylcholines were observed, reflecting lipid alterations associated PR:PROJECT_SUMMARY with key roles in tumor progression. In early stages (I-II), plasma metabo-lites PR:PROJECT_SUMMARY with high discriminatory power were identified, such as pyrrolidone glutamic PR:PROJECT_SUMMARY acid, ribose, and glycerol, which are associated with dysfunctions in energy and PR:PROJECT_SUMMARY carbohydrate metabolism. These results highlight metabolomics as a promising PR:PROJECT_SUMMARY tool for early diagnosis, clinical follow-up, and molecular characterization in PR:PROJECT_SUMMARY breast cancer. PR:INSTITUTE Universidad de los Andes, Colombia PR:LAST_NAME León Carreño, Bogota PR:FIRST_NAME Lizeth PR:ADDRESS Carrera 3#21-46 PR:EMAIL l.leonc@uniandes.edu.co PR:PHONE 3138218641 #STUDY ST:STUDY_TITLE Metabolomic analysis of breast cancer in Colombian patients: Exploring molecular ST:STUDY_TITLE signatures in different subtypes and stages ST:STUDY_SUMMARY Breast cancer is a neoplasm characterized by high heterogeneity, influenced by ST:STUDY_SUMMARY intrinsic molecular subtypes and clinical stage, aspects that remain ST:STUDY_SUMMARY underexplored in the Colombian population. This study aimed to characterize the ST:STUDY_SUMMARY metabolic alterations associated with subtypes and disease progression using an ST:STUDY_SUMMARY untargeted metabolomics approach in a cohort of newly diagnosed, treatment-naive ST:STUDY_SUMMARY Colombian women. Samples were analyzed using LC-QTOF-MS and GC-QTOF-MS, along ST:STUDY_SUMMARY with amino acid profiling to improve metabolite coverage. Alterations consistent ST:STUDY_SUMMARY with previous studies were identified; however, the Luminal B subtype showed ST:STUDY_SUMMARY elevated levels of long-chain acylcarnitines, along with higher concentrations ST:STUDY_SUMMARY of free fatty acids compared to other subtypes. It also presented elevated ST:STUDY_SUMMARY levels of carbohydrates and essential glycolytic intermediates, suggesting that ST:STUDY_SUMMARY this subtype may adopt a hybrid metabolic phenotype characterized by increased ST:STUDY_SUMMARY glycolytic flux as well as enhanced fatty acid catabolism. TNM (Tumor, Node, ST:STUDY_SUMMARY Metastasis) staging analysis showed progres-sive metabolic reprogramming of ST:STUDY_SUMMARY breast cancer. In advanced stages, a sustained increase in phosphatidylcholines ST:STUDY_SUMMARY and a decrease in lysophosphatidylcholines were observed, reflecting lipid ST:STUDY_SUMMARY alterations associated with key roles in tumor progression. In early stages ST:STUDY_SUMMARY (I-II), plasma metabolites with high discriminatory power were identified, such ST:STUDY_SUMMARY as pyrrolidone glutamic acid, ribose, and glycerol, which are associated with ST:STUDY_SUMMARY dysfunctions in energy and carbohydrate metabolism. These results highlight ST:STUDY_SUMMARY metabolomics as a promising tool for early diagnosis, clinical follow-up, and ST:STUDY_SUMMARY molecular characterization in breast cancer. ST:INSTITUTE Universidad de los Andes ST:LAST_NAME Leon Carreño ST:FIRST_NAME Lizeth ST:ADDRESS Carrera 3#21-46, Bogota ST:EMAIL l.leonc@uniandes.edu.co ST:PHONE 3138218641 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #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 - M002 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M002.mzML SUBJECT_SAMPLE_FACTORS - M005 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M005.mzML SUBJECT_SAMPLE_FACTORS - M009 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M009.mzML SUBJECT_SAMPLE_FACTORS - M012 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M012.mzML SUBJECT_SAMPLE_FACTORS - M014 Subtype:Basal like | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M014.mzML SUBJECT_SAMPLE_FACTORS - M015 Subtype:Luminal A | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M015.mzML SUBJECT_SAMPLE_FACTORS - M017 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M017.mzML SUBJECT_SAMPLE_FACTORS - M020 Subtype:Basal like | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M020.mzML SUBJECT_SAMPLE_FACTORS - M023 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M023.mzML SUBJECT_SAMPLE_FACTORS - M027 Subtype:Luminal B | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M027.mzML SUBJECT_SAMPLE_FACTORS - M028 Subtype:Luminal A | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M028.mzML SUBJECT_SAMPLE_FACTORS - M029 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M029.mzML SUBJECT_SAMPLE_FACTORS - M032 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M032.mzML SUBJECT_SAMPLE_FACTORS - M033 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M033.mzML SUBJECT_SAMPLE_FACTORS - M034 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M034.mzML SUBJECT_SAMPLE_FACTORS - M037 Subtype:Basal like | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M037.mzML SUBJECT_SAMPLE_FACTORS - M038 Subtype:Basal like | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M038.mzML SUBJECT_SAMPLE_FACTORS - M039 Subtype:Luminal B | Stage:IV | Sample source:Plasma RAW_FILE_NAME(Raw data)=M039.mzML SUBJECT_SAMPLE_FACTORS - M040 Subtype:Luminal B | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M040.mzML SUBJECT_SAMPLE_FACTORS - M041 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M041.mzML SUBJECT_SAMPLE_FACTORS - M042 Subtype:Luminal A | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M042.mzML SUBJECT_SAMPLE_FACTORS - M045 Subtype:Basal like | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M045.mzML SUBJECT_SAMPLE_FACTORS - M046 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M046.mzML SUBJECT_SAMPLE_FACTORS - M047 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M047.mzML SUBJECT_SAMPLE_FACTORS - M048 Subtype:Luminal B | Stage:IV | Sample source:Plasma RAW_FILE_NAME(Raw data)=M048.mzML SUBJECT_SAMPLE_FACTORS - M052 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M052.mzML SUBJECT_SAMPLE_FACTORS - M055 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M055.mzML SUBJECT_SAMPLE_FACTORS - M060 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M060.mzML SUBJECT_SAMPLE_FACTORS - M064 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M064.mzML SUBJECT_SAMPLE_FACTORS - M065 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M065.mzML SUBJECT_SAMPLE_FACTORS - M069 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M069.mzML SUBJECT_SAMPLE_FACTORS - M070 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M070.mzML SUBJECT_SAMPLE_FACTORS - M071 Subtype:Luminal B | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M071.mzML SUBJECT_SAMPLE_FACTORS - M076 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M076.mzML SUBJECT_SAMPLE_FACTORS - M081 Subtype:HER2 | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M081.mzML SUBJECT_SAMPLE_FACTORS - M085 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M085.mzML SUBJECT_SAMPLE_FACTORS - M093 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M093.mzML SUBJECT_SAMPLE_FACTORS - M094 Subtype:Luminal B | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M094.mzML SUBJECT_SAMPLE_FACTORS - M096 Subtype:Luminal B | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M096.mzML SUBJECT_SAMPLE_FACTORS - M105 Subtype:HER2 | Stage:IV | Sample source:Plasma RAW_FILE_NAME(Raw data)=M105.mzML SUBJECT_SAMPLE_FACTORS - M107 Subtype:Luminal B | Stage:IV | Sample source:Plasma RAW_FILE_NAME(Raw data)=M107.mzML SUBJECT_SAMPLE_FACTORS - M110 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M110.mzML SUBJECT_SAMPLE_FACTORS - M112 Subtype:HER2 | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M112.mzML SUBJECT_SAMPLE_FACTORS - M113 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M113.mzML SUBJECT_SAMPLE_FACTORS - M116 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M116.mzML SUBJECT_SAMPLE_FACTORS - M117 Subtype:Luminal A | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M117.mzML SUBJECT_SAMPLE_FACTORS - M118 Subtype:HER2 | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M118.mzML SUBJECT_SAMPLE_FACTORS - M120 Subtype:Basal like | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M120.mzML SUBJECT_SAMPLE_FACTORS - M121 Subtype:HER2 | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M121.mzML SUBJECT_SAMPLE_FACTORS - M122 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M122.mzML SUBJECT_SAMPLE_FACTORS - M125 Subtype:Luminal B | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M125.mzML SUBJECT_SAMPLE_FACTORS - M126 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M126.mzML SUBJECT_SAMPLE_FACTORS - M130 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M130.mzML SUBJECT_SAMPLE_FACTORS - M138 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M138.mzML SUBJECT_SAMPLE_FACTORS - M141 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M141.mzML SUBJECT_SAMPLE_FACTORS - M145 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M145.mzML SUBJECT_SAMPLE_FACTORS - M147 Subtype:Basal like | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M147.mzML SUBJECT_SAMPLE_FACTORS - M148 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M148.mzML SUBJECT_SAMPLE_FACTORS - M149 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M149.mzML SUBJECT_SAMPLE_FACTORS - M151 Subtype:Basal like | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M151.mzML SUBJECT_SAMPLE_FACTORS - M152 Subtype:Basal like | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M152.mzML SUBJECT_SAMPLE_FACTORS - M155 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M155.mzML SUBJECT_SAMPLE_FACTORS - M156 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M156.mzML SUBJECT_SAMPLE_FACTORS - M159 Subtype:Basal like | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M159.mzML SUBJECT_SAMPLE_FACTORS - M162 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M162.mzML SUBJECT_SAMPLE_FACTORS - M163 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M163.mzML SUBJECT_SAMPLE_FACTORS - M165 Subtype:HER2 | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M165.mzML SUBJECT_SAMPLE_FACTORS - M166 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M166.mzML SUBJECT_SAMPLE_FACTORS - M167 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M167.mzML SUBJECT_SAMPLE_FACTORS - M170 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M170.mzML SUBJECT_SAMPLE_FACTORS - M171 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M171.mzML SUBJECT_SAMPLE_FACTORS - M173 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M173.mzML #COLLECTION CO:COLLECTION_SUMMARY This cross-sectional, exploratory study with an analytical component included CO:COLLECTION_SUMMARY 141 cases of women aged 25 to 80 years with newly diagnosed primary breast CO:COLLECTION_SUMMARY cancer, at any stage and biological subtype. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY All patients were treated at Hospital Universitario Mayor Méderi and consented TR:TREATMENT_SUMMARY to the collection of clinical information and blood samples for participation in TR:TREATMENT_SUMMARY the study. Exclusion criteria included previous adjuvant or systemic oncologic TR:TREATMENT_SUMMARY treatment, as well as a history of autoimmune diseases, genetic metabolic TR:TREATMENT_SUMMARY disorders, pharmacologic or HIV-related immunosuppression, and any other type of TR:TREATMENT_SUMMARY cancer or tumor aside from breast cancer. A control group of 14 women without TR:TREATMENT_SUMMARY breast cancer was also included. Absence of malignancy was confirmed by TR:TREATMENT_SUMMARY mammography or breast ultrasound within the past year, with a BIRADS score <2 TR:TREATMENT_SUMMARY and no medical history of any type of cancer. All control participants were TR:TREATMENT_SUMMARY alive and cancer-free at the time of sample collection. These control samples TR:TREATMENT_SUMMARY were included primarily to serve as a quality control step and to help preserve TR:TREATMENT_SUMMARY the analytical stability of the models. This study was approved by the TR:TREATMENT_SUMMARY institutional ethics committees of Universidad del Rosario and Hospital TR:TREATMENT_SUMMARY Universitario Mayor Méderi. Participants completed a questionnaire administered TR:TREATMENT_SUMMARY in collaboration with co-investigators, which collected data on the most TR:TREATMENT_SUMMARY prevalent multifactorial and metabolic comorbidities observed among Colombian TR:TREATMENT_SUMMARY women, particularly those with breast cancer, such as dyslipidemia, primary TR:TREATMENT_SUMMARY hypothyroidism of non-autoimmune or idiopathic origin, type II diabetes TR:TREATMENT_SUMMARY mellitus, obesity, and arterial hypertension. Participants’ current height and TR:TREATMENT_SUMMARY weight were also recorded. Body mass index (BMI) was calculated as weight in TR:TREATMENT_SUMMARY kilograms divided by height in meters squared. The questionnaire additionally TR:TREATMENT_SUMMARY gathered information on age and hormonal status. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample extraction was conducted by taking 50 µL of plasma sample, and 150 µL SP:SAMPLEPREP_SUMMARY of MeOH (at -20°C) was added and vortexed at 3200 rpm for 3 minutes. The SP:SAMPLEPREP_SUMMARY samples were incubated at -20 °C for 20 minutes and centrifuged at 13000 rpm, SP:SAMPLEPREP_SUMMARY 4°C for 10 minutes #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Data was acquired using an Agilent Technologies 7890B GC system coupled to a CH:CHROMATOGRAPHY_SUMMARY Time-of-Flight Mass Spectrometer Agilent Technologies 7250. 1 µL of the CH:CHROMATOGRAPHY_SUMMARY derivatized sample was injected with a split ratio of 30 onto an Agilent CH:CHROMATOGRAPHY_SUMMARY Technologies HP-5MS column (30 m, 0.25 mm, 0.25 µm) at a constant flow of 0.7 CH:CHROMATOGRAPHY_SUMMARY mL/min. The oven temperature was 60 °C (1 min) 10 °C/min up to 325 °C (10 CH:CHROMATOGRAPHY_SUMMARY min). The electron ionization source was set at 70 eV, and the acquisition was CH:CHROMATOGRAPHY_SUMMARY from 50 to 600 m/z at 5 spectra/s. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890B CH:COLUMN_NAME Agilent HP5-MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A NA CH:SOLVENT_B NA CH:FLOW_GRADIENT NA CH:FLOW_RATE 0.7 mL/min CH:COLUMN_TEMPERATURE 60 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent Technologies 7890B MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS GC-MS-QTOF were identified using the “Fiehn GC-MS Metabolomics RTL Library” MS:MS_COMMENTS ver-sion 2011, which considers the coincidence in retention time, mass spectrum, MS:MS_COMMENTS and reten-tion indices (RI) of FAMES (fatty acid methyl esters) or C7 to C20 MS:MS_COMMENTS alkanes. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples M014 M020 M037 M038 M120 M147 M151 M152 M159 M138 M141 M148 M149 M163 M166 M167 M170 M171 M009 M033 M046 M064 M081 M105 M112 M118 M121 M126 M145 M162 M165 M012 M015 M017 M023 M028 M029 M041 M042 M047 M055 M060 M065 M070 M085 M116 M117 M122 M130 M155 M156 M002 M005 M027 M032 M034 M039 M040 M048 M052 M069 M071 M076 M093 M094 M096 M107 M110 M113 M125 M173 Factors Subtype:Basal like | Stage:III | Sample source:Plasma Subtype:Basal like | Stage:II | Sample source:Plasma Subtype:Basal like | Stage:III | Sample source:Plasma Subtype:Basal like | Stage:II | Sample source:Plasma Subtype:Basal like | Stage:III | Sample source:Plasma Subtype:Basal like | Stage:II | Sample source:Plasma Subtype:Basal like | Stage:NA | Sample source:Plasma Subtype:Basal like | Stage:NA | Sample source:Plasma Subtype:Basal like | Stage:NA | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:I | Sample source:Plasma Subtype:HER2 | Stage:IV | Sample source:Plasma Subtype:HER2 | Stage:II | Sample source:Plasma Subtype:HER2 | Stage:NA | Sample source:Plasma Subtype:HER2 | Stage:II | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:NA | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:NA | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:NA | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:NA | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:IV | Sample source:Plasma Subtype:Luminal B | Stage:I | Sample source:Plasma Subtype:Luminal B | Stage:IV | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:NA | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:I | Sample source:Plasma Subtype:Luminal B | Stage:I | Sample source:Plasma Subtype:Luminal B | Stage:IV | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:NA | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma 1 monostearin 0.001251071 0.001039275 0.001626535 0.001163587 0.000785749 0.001350879 0.000820613 0.000505107 0.001578118 0.001396322 0.000475321 0.001106312 0.000993285 0.000749328 0.001222912 0.000763335 0.000658032 0.000987227 0.001463414 0.001662396 0.000535269 0.001450836 0.001101514 0.000563305 0.001362231 0.001382918 0.001961201 0.000846501 0.00087856 0.000545771 0.001091919 0.001195651 0.001005724 0.001175937 0.000994444 0.001079457 0.000882914 0.001928949 0.001039545 0.000802848 0.001469114 0.001457281 0.001155058 0.000901762 0.001103376 0.001157943 0.000752492 0.000585772 0.001991017 0.001204815 0.00059003 0.000783748 0.001287517 0.000937493 0.001119729 0.001018973 0.001496094 0.00175839 0.001233979 0.001616032 0.001110258 0.001389404 0.001218085 0.00110005 0.00121604 0.002818759 0.000853554 0.001482725 0.000736948 0.001033357 0.00112985 1-Monopalmitin 4.58E-05 8.84E-05 2.09E-05 2.03E-05 4.37E-05 2.92E-05 1.68E-05 2.02E-05 6.00E-05 6.45E-05 6.00E-06 6.50E-05 3.72E-05 5.43E-05 3.83E-05 3.55E-05 5.34E-05 4.18E-05 5.47E-05 5.45E-05 1.09E-05 2.66E-05 5.62E-05 5.25E-05 4.79E-05 0 2.82E-05 5.39E-05 4.18E-05 6.05E-05 7.77E-05 3.99E-05 1.35E-05 6.17E-05 1.90E-05 2.29E-05 0.000123671 3.94E-05 3.09E-05 7.22E-05 0.000142483 0 6.20E-05 4.70E-05 3.34E-05 3.94E-05 8.54E-05 8.37E-05 0 3.49E-05 3.40E-05 1.65E-05 2.29E-05 4.44E-05 4.90E-05 5.43E-05 4.01E-05 9.62E-05 4.24E-05 7.40E-05 8.80E-05 2.37E-05 9.63E-05 4.06E-05 4.50E-05 4.86E-05 3.07E-05 1.61E-05 5.72E-05 7.16E-05 4.67E-05 1-stearoyl-rac-glycerol 0.00177855 0.002649137 0.002447827 0.001739582 0.0018811 0.001588953 0.001375553 0.001565319 0.001806729 0.001636116 0.001281388 0.001988958 0.001450729 0.001512108 0.001844217 0.001323881 0.001952384 0.001877101 0.002195545 0.002037467 0.001461935 0.002776229 0.003010587 0.001416427 0.001806409 0.002152667 0.002024456 0.001898944 0.001640322 0.001944409 0.002111777 0.002436884 0.002482669 0.001373721 0.002748437 0.001676526 0.00257956 0.003214033 0.001901096 0.001154135 0.002255063 0.003577301 0.002092607 0.00208039 0.002650236 0.002934729 0.00151651 0.001328204 0.002105248 0.001281402 0.001600456 0.001918752 0.002327798 0.001718013 0.001520744 0.001618536 0.002188206 0.001974054 0.001758446 0.001761069 0.001779183 0.002812145 0.00234002 0.001613658 0.001799266 0.003294188 0.00138925 0.001434451 0.002083415 0.001651197 0.002164648 2,3-butanediol 0.004259196 0 0.003984164 0.003099238 0.002774618 0.004263163 0.003096983 0.000897226 0.003434839 0.002785366 0.005839309 0.004570068 0.002126494 0.002404878 0.003754494 0.003147895 0.002711251 0.004196834 0.00345082 0.002785534 0.002286089 0.006069937 0 0.001964975 0.004261255 0.004581963 0.003835493 0.009127199 0.005161095 0.007537666 0.003608411 0.003076141 0.004153072 0.004987873 0.002562054 0.003393141 0.004473793 0.006305971 0.003332196 0.001674625 0.00484728 0 0.004709728 0.002064741 0.005829721 0 0.001855664 0.002057965 0.00417375 0.002777174 0.005529764 0.003136577 0.00302596 0.002936155 0.00201455 0.001751002 0.001787908 0.003487514 0.005193885 0.00404067 0.003884614 0.010645251 0.011449013 0.002978714 0.00499854 0.004280534 0.004690188 0.002284056 0.000980403 0.002640299 0.004252768 2-Hydroxy-3-methylbutyric acid 0.000251297 0.000333919 0.000355218 0.00023305 0.000311042 0.000151143 0.000310645 0.000330627 0.000233268 0.000331592 0.000223069 0.000398894 0.000324517 0.000207903 0.000214748 0.00022216 0.000149964 0.000148226 0.000350984 0.000191499 0.00021398 0.00029605 0.000393521 0.000205679 0.000305362 0.000175212 0.000246882 0.000314887 0.000183523 0.00024588 0.000214192 0.000475626 0.00029112 0.000357951 0.000240157 0.000166024 0.000191784 0.000548386 0.000286339 0.00010101 0.000299026 0.000482524 0.000280949 0.000185166 0.000543237 0.000201812 0.000181217 0.000196101 0.000309083 0.00019731 0.000228203 0.000244652 0.000238165 0.000170659 0.000197865 0.000179353 0.000177749 0.000320641 0.000273894 0.000255153 0.000181831 0.000286091 0.000305231 0.000279441 0.000230003 0.000327382 0.000323692 0.000335418 0.000160237 0.000267271 0.000314283 2-Hydroxybutyric acid 0.000211969 0.000441555 0.000343765 0.000310173 0.000252802 0.000143016 0.000224723 0.000251161 0.000418375 0.000376349 0.000188888 0.000229499 0.000231217 0.000240266 0.000254979 0.000306461 0.000332744 0.000288966 0.000348135 0.000311842 0.000245822 0.000424068 0.000541598 0.000277961 0.000328385 0.000377273 0.000220833 0.000462724 0.000267559 0.00037904 0.000212413 0.000301082 0.000471075 0.000327392 0.000409769 0.000328918 0.000392285 0.000345379 0.000262088 0.000101716 0.000311631 0.000481963 0.000287417 0.000320451 0.000383046 0.000560023 0.000195925 0.000216829 0.000413579 0.000213239 0.00030305 0.000237216 0.000301802 0.000215651 0.000303815 0.000394403 0.000299935 0.000302902 0.000273965 0.000465599 0.00026384 0.000431546 0.000447272 0.000262764 0.000279483 0.000611057 0.00028421 0.000308905 0.000240301 0.000206967 0.000528758 2-Hydroxyvaleric acid 0.00497496 0.003070067 0.004669395 0.004420706 0.002253464 0.003426919 0.004578506 0.003274517 0.002786367 0.002713719 0.003679182 0.003136652 0.002909325 0.003634138 0.002258076 0.003084288 0.004424911 0.003724467 0.003736701 0.005633188 0.0029156 0.005472188 0.013376684 0.002809725 0.007198153 0.00240756 0.004090792 0.003891615 0.004868974 0.002752468 0.001973373 0.004715123 0.005523797 0.003041286 0.008531646 0.004239449 0.003352905 0.005038757 0.004012163 0.002533381 0.005017138 0.003012314 0.004455238 0.004549909 0.003670607 0.002599824 0.004682435 0.005699307 0.004142556 0.00372741 0.001791551 0.005132776 0.015763635 0.004750353 0.004855273 0.00478298 0.010140617 0.004420648 0.004998086 0.004469842 0.006939791 0.001352682 0.003803815 0.005417028 0.003676127 0.001546315 0.004901974 0.003397695 0.004595307 0.003288 0.004332281 2-Keto-3-methylvaleric acid 5.39E-04 8.14E-04 7.57E-04 8.98E-04 1.18E-03 5.42E-04 6.48E-04 1.12E-03 5.38E-04 5.75E-04 3.10E-04 6.33E-04 1.08E-03 9.16E-04 4.75E-04 7.61E-04 2.76E-04 4.63E-04 7.27E-04 1.00E-03 6.74E-04 1.29E-03 1.66E-03 4.83E-04 5.49E-04 6.57E-04 9.19E-04 7.49E-04 7.35E-04 1.06E-03 4.73E-04 5.82E-04 9.74E-04 1.03E-03 4.68E-04 5.10E-04 1.24E-03 1.57E-03 6.05E-04 5.65E-04 6.79E-04 4.06E-03 5.10E-04 9.53E-04 9.04E-04 2.27E-03 7.17E-04 3.69E-04 1.87E-03 6.88E-04 7.59E-04 1.35E-03 7.07E-04 6.49E-04 8.23E-04 8.26E-04 5.94E-04 9.16E-04 5.73E-04 7.47E-04 6.34E-04 2.94E-03 1.14E-03 5.74E-04 1.38E-03 2.01E-03 5.56E-04 6.81E-04 6.56E-04 7.71E-04 9.63E-04 2-Ketoisocaproic acid 0.000312437 0.000207392 0.000617004 0.0003962 0.00033068 0.000339019 0.000495841 0.000372899 0.000263769 0.000348403 0.000311201 0.000742918 0.000524912 0.000378336 0.000358392 0.000270226 0.000553277 0.000441748 0.000482662 0.000612551 0.000295143 0.000185085 0.000175045 0.000440353 0.000321883 0.000450486 0.000268809 0.000151212 0.000340836 0.000142566 0.000411007 0.000459465 0.000948787 0.00022867 0.000257656 0.000543914 0.00048288 0.000293729 0.000612652 0.00032424 0.000525834 0.000462722 0.000530622 0.000284538 0.000748274 0.00021501 0.000298956 0.000324691 0.00026828 0.000391062 0.000108962 0.000674547 0.00039698 0.000469905 0.000695741 0.000436734 0.000604797 0.000548245 0.000453578 0.000709029 0.000322245 0.000143845 0.000206343 0.000437201 0.000525688 0.000280732 0.000311177 0.000280782 0.000379991 0.000443236 0.000413729 2-ketoisovaleric acid 0.000357293 0.000652772 0.000433286 0.00036776 0.00033112 0.000524061 0.000406145 0.000296146 0.000413017 0.00045162 0.000415463 0.000585552 0.000314871 0.000171142 0.000449583 0.000318671 0.000334036 0.00030051 0.000350269 0.000605077 0.000239951 0.000416519 0.000674965 0.000254077 0.000497397 0.000449852 0.000455332 0.000632512 0.000448532 0.000534957 0.000491347 0.000633266 0.000421204 0.000280793 0.0002112 0.000330701 0.00064247 0.001100238 0.000433664 0.000176998 0.00052584 0.001195038 0.000542227 0.000281269 0.000486315 0.000778249 0.000364392 0.000412818 0.000832974 0.000380639 0.000299551 0.000507111 0.000350986 0.000341418 0.00029943 0.000491551 0.000589718 0.000648924 0.000358744 0.000508136 0.000345956 0.000544263 0.000551185 0.000429214 0.000505605 0.000969731 0.00032018 0.000338874 0.000275072 0.000492098 0.000592719 2-Stearoylglycerol 0.000129355 0.000134366 8.00E-05 8.89E-05 5.76E-05 7.26E-05 5.56E-05 6.48E-05 0.000102568 4.62E-05 5.31E-05 5.11E-05 7.92E-05 6.72E-05 4.12E-05 3.11E-05 5.49E-05 4.70E-05 0.000125016 8.53E-05 5.75E-05 8.55E-05 0.000126554 5.42E-05 7.86E-05 0.000102743 6.62E-05 7.82E-05 0.000119658 8.39E-05 0.000105719 8.93E-05 9.78E-05 7.04E-05 7.39E-05 0.00011304 5.60E-05 8.02E-05 4.80E-05 6.33E-05 5.85E-05 0.000145415 7.81E-05 6.84E-05 6.34E-05 9.04E-05 3.80E-05 5.32E-05 0.000197834 5.74E-05 9.43E-05 6.27E-05 9.98E-05 6.63E-05 5.30E-05 6.89E-05 6.80E-05 8.37E-05 0.000113411 0.000125563 7.55E-05 0.000111349 9.81E-05 6.91E-05 0.000147186 0.000126243 7.52E-05 6.84E-05 7.38E-05 6.47E-05 0.000186619 3-Hydroxybutyric acid 0.003028605 0.004044006 0.002050233 0.00188729 0.002142112 0.001820701 0.002384206 0.005567534 0.00240082 0.0021123 0.002428613 0.003775718 0.003329076 0.001333085 0.0023082 0.001601743 0.0017124 0.002332402 0.002064766 0.010622476 0.0016167 0.004546995 0.004080313 0.007766065 0.004586601 0.002832294 0.00421087 0.00549351 0.004583333 0.001946395 0.002596735 0.002609285 0.003219088 0.002220418 0.00237081 0.001348439 0.002906083 0.005722936 0.002511006 0.001214462 0.005221243 0.00363898 0.002485846 0.003635617 0.002643696 0.003448443 0.001924291 0.001662004 0.01114584 0.0042599 0.003562937 0.002858745 0.021242424 0.006711737 0.006922192 0.019329802 0.010487995 0.00935607 0.016357771 0.003158278 0.0065039 0.005992381 0.004153519 0.001770963 0.003018217 0.002001723 0.004675455 0.007047508 0.002019627 0.00245705 0.002682262 3-indoleacetic acid 8.80E-05 0.000136739 8.13E-05 0.000103849 6.46E-05 8.35E-05 6.87E-05 8.09E-05 8.48E-05 8.72E-05 7.53E-05 5.90E-05 8.37E-05 8.29E-05 9.35E-05 8.73E-05 6.95E-05 8.42E-05 6.81E-05 0.000100094 7.66E-05 0.000115062 0.000148625 6.82E-05 9.84E-05 8.74E-05 0.000126489 0.000138757 8.95E-05 0.000105874 7.52E-05 0.000132085 9.76E-05 7.36E-05 8.55E-05 0.000104125 0.000108681 0.000155775 8.54E-05 6.81E-05 0.000105658 0.000126352 0.000105715 6.62E-05 8.04E-05 0.000106278 7.54E-05 7.05E-05 0.000148891 7.09E-05 9.88E-05 0.000112196 8.07E-05 8.46E-05 0.000104904 0.00013853 0.000106508 0.000131762 0.000114817 9.57E-05 7.60E-05 0.00012907 0.000117278 7.73E-05 9.23E-05 0.000132065 8.07E-05 9.02E-05 6.43E-05 8.52E-05 0.000123907 5-hydroxy-L-tryptophan 0.000239146 0.000869612 0.000175516 0.000230474 0.000132981 0.000183591 0.00020306 0.000274963 0.000169275 0.000174271 0.000179212 0.000280024 0.00017944 0.000163583 0.00017841 0.000149663 0.000180309 0.00018011 0.000253813 0.000224656 0.000209271 0.000290775 0.000725977 0.000194392 0.000200944 0.000155552 0.000204385 0.000287511 0.000201525 0.00033674 0.000179152 0.00027649 0.000289528 0.000165338 0.000186467 0.000176317 0.000228406 0.000544592 0.000210471 0.000107465 0.000297707 0.001230367 0.000263829 0.000166724 0.000162226 0.0012034 0.00020255 0.000157885 0.001247151 0.000109685 0.000333484 0.000167931 0.000278782 0.0002568 0.000250509 0.000296707 0.000262937 0.00022249 0.000172724 0.000237194 0.000185065 0.000533352 0.000800316 0.000262664 0.000186683 0.000939501 0.000179275 0.000261905 0.000226911 0.000284339 0.000216238 a-Hydroxyisobutyric acid 0.00027257 0.000460261 0.000265311 0.000376899 0.000213784 0.000311146 0.000263791 0.000190278 0.000324409 0.000281553 0.000284361 0.000236853 0.000333374 0.000295648 0.000287254 0.000247977 0.000222235 0.000246184 0.000295062 0.000379797 0.000312822 0.000418517 0.000422344 0.000259401 0.0002989 0.000258974 0.000369933 0.000297858 0.00026146 0.00027005 0.000231513 0.000390271 0.000372716 0.0003682 0.000254837 0.000266796 0.000314333 0.000477827 0.000287785 0.000222061 0.000323727 0.000518207 0.000425401 0.000222239 0.000328458 0.000427875 0.000291083 0.000215196 0.000469779 0.000294415 0.000363141 0.000408031 0.00034153 0.000314566 0.000294218 0.000328631 0.000351955 0.000370227 0.000353311 0.000362992 0.000280502 0.000378762 0.000432369 0.00030462 0.000370088 0.000478553 0.000273075 0.000266044 0.000230447 0.000316763 0.000330997 alpha ketoglutaric acid 0.002949532 0.003521152 0.002403643 0.003283734 0.003358562 0.00482325 0.002064757 0.002288704 0.006050233 0.004465616 0.001720909 0.002015305 0.004168414 0.00260303 0.002836788 0.002569036 0.002014727 0.003170899 0.003878852 0.004055089 0.002420627 0.005135266 0.003073357 0.002490546 0.0031054 0.00264579 0.003877154 0.003674416 0.002931683 0.00309102 0.002795449 0.004729262 0.002767005 0.00303945 0.002189403 0.003841719 0.003198162 0.004014074 0.002895905 0.002280292 0.003139816 0.0015718 0.003228137 0.004164242 0.004812966 0.002681188 0.003478853 0.00246462 0.001864612 0.003125927 0.003014855 0.004246041 0.00308178 0.002693001 0.002701747 0.003630825 0.003635299 0.003764588 0.003565263 0.005473983 0.004628791 0.00478777 0.004609692 0.003608277 0.004061914 0.003942246 0.002986537 0.005855923 0.002903435 0.003020374 0.004233733 Arabitol 8.82E-05 2.71E-05 7.85E-05 7.08E-05 8.45E-05 7.27E-05 0.000110891 6.03E-05 4.87E-05 8.81E-05 9.29E-05 8.94E-05 8.95E-05 6.70E-05 9.50E-05 6.67E-05 6.83E-05 7.49E-05 6.33E-05 6.63E-05 5.96E-05 5.93E-05 1.20E-05 9.05E-05 7.38E-05 4.48E-05 6.75E-05 6.75E-05 6.26E-05 5.25E-05 5.28E-05 5.61E-05 8.43E-05 5.75E-05 4.78E-05 4.36E-05 8.56E-05 0.000130013 7.98E-05 5.15E-05 7.13E-05 1.91E-05 0.000108668 3.83E-05 7.34E-05 2.48E-05 5.59E-05 9.93E-05 3.48E-05 6.84E-05 8.54E-05 6.50E-05 5.67E-05 8.41E-05 7.54E-05 6.73E-05 0.000114802 6.95E-05 9.06E-05 5.66E-05 4.81E-05 4.66E-05 5.30E-05 5.28E-05 4.51E-05 2.61E-05 7.44E-05 7.73E-05 0.000109947 8.51E-05 6.17E-05 aspartic acid 0.000149411 0.000663766 8.98E-05 0.000347049 0.000101498 0.000211311 9.04E-05 6.79E-05 0.000212951 0.000260832 5.54E-05 0.000152627 0.000162924 0.00024429 0.000144623 5.52E-05 0.000107934 0.000301399 0.000194286 0.000166962 0.000131667 0.000147783 0.000820243 0.000147025 0.000117292 7.41E-05 0.000617957 0.000534578 0.000151821 0.000440269 9.08E-05 0.000249188 0.000204581 0.000413168 0.000291807 0.000155329 9.51E-05 0.000257056 0.000218544 0.000143883 0.000135838 0.000524362 0.000109311 0.000139241 0.000548363 0.000368323 0.000248615 0.000138278 0.000206832 0.000120279 0.000254883 0.000236655 0.000158825 0.000201299 0.000462357 0.000116489 0.000337892 0.000350676 0.000137568 0.000166674 0.000242266 0.000362254 0.000853201 0.000149046 0.000248505 0.000713824 0.000145076 0.000185556 0.000183621 0.000364475 0.000384358 benzoic acid 0.005135997 0.006539207 0.004365532 0.004172968 0.006725541 0.004335715 0.002887947 0.001941918 0.006981574 0.005399903 0.003596185 0.002554421 0.004201188 0.006750598 0.00467611 0.003918608 0.004687484 0.004474935 0.0039266 0.005549196 0.004706699 0.008977244 0.006356758 0.002119925 0.004095867 0.00405438 0.004918473 0.005322348 0.003263068 0.006257055 0.005744143 0.006553807 0.003698887 0.003689431 0.004551592 0.006669941 0.007290931 0.006479722 0.007346762 0.003300043 0.004409075 0.008576308 0.00555698 0.003600753 0.006476441 0.008457851 0.002831035 0.004833676 0.006576906 0.002331324 0.005085353 0.005927748 0.004584735 0.005344624 0.003665605 0.006686545 0.005295644 0.00731188 0.005282244 0.004133019 0.003875863 0.006037308 0.007265475 0.004752257 0.003619697 0.006661218 0.002563871 0.004833769 0.003075026 0.00544036 0.006838255 beta-hydroxyisovalerate 0.015881096 0.004412598 0.009896559 0.013897207 0.260392818 0.20532748 0.227970683 0.187800573 0.220825854 0.198491643 0.25956365 0.174263018 0.252842425 0.236432329 0.222891684 0.237747423 0.242427692 0.267511489 0.015027393 0.017353401 0.01665223 0.022738166 0.002365632 0.223277525 0.217373572 0.184006174 0.247552676 0.275676876 0.196130479 0.295568425 0.224718954 0.018942255 0.018448306 0.018601074 0.009970083 0.014232592 0.014478274 0.013999008 0.009846223 0.008710517 0.017929915 0.002395956 0.016091358 0.0094409 0.015174186 0.172457993 0.230898081 0.240876047 0.131611709 0.228476647 0.352918033 0.012319045 0.011999543 0.020833115 0.010803198 0.020140887 0.017392282 0.013698095 0.019180451 0.012842591 0.017955419 0.00995072 0.005715296 0.017939903 0.017052907 0.005419519 0.250239977 0.230402734 0.217481915 0.231345849 0.017635068 capric acid 0.000261245 0.000395342 0.000344226 0.000231054 0.000279496 0.000162092 0.00030041 0.000331209 0.000254379 0.000326309 0.000220071 0.00031257 0.00031601 0.000195037 0.000202791 0.000239963 0.000180823 0.000174723 0.000290031 0.000206046 0.000218764 0.000324246 0.00044804 0.000215374 0.000243069 0.00016782 0.000252888 0.000334342 0.000158455 0.000256508 0.000199016 0.000505391 0.000360646 0.000330882 0.000288731 0.000202717 0.000195253 0.000515784 0.000332072 9.41E-05 0.000319161 0.000449044 0.00027854 0.00017635 0.000482022 0.000201184 0.000182728 0.000190542 0.000291955 0.000191483 0.000234489 0.000241814 0.000201713 0.000188428 0.000205086 0.00016457 0.000196966 0.000345679 0.000290049 0.000208658 0.000194573 0.000315248 0.000346047 0.000225464 0.0002312 0.000293849 0.00029962 0.000283315 0.000199389 0.000273536 0.000345093 caprylic acid 0.002536794 0.004042697 0.002124061 0.002286112 0.002562536 0.001205752 0.002652945 0.004622216 0.000523742 0.00145803 0.000946785 0.002289224 0.003288641 0.001350839 0.001750976 0.001404726 0.001554565 0.003164766 0.001859228 0.005792412 0.002213681 0.003628224 0.004647811 0.003961937 0.002435901 0.002082953 0.003651139 0.002332844 0.002606164 0.001735401 0.000985783 0.003150652 0.003033851 0.002624707 0.002782405 0.00144024 0.003084469 0.002539476 0.003271223 0.002036548 0.002592492 0.004167391 0.00305428 0.003791675 0.00142955 0.002373177 0.002052135 0.002623296 0.004121509 0.002122479 0.002568559 0.005617127 0.007729544 0.006767899 0.006259854 0.003114306 0.003274837 0.002861066 0.009168587 0.00213348 0.007823926 0.004484453 0.005727939 0.001797368 0.00326178 0.001349078 0.004432824 0.005534753 0.005679139 0.002327426 0.003207461 Cholesterol, TMS derivative 0.000421639 0.000257539 0.000485037 0.000696601 0.000262045 0.000381341 0.0004877 0.000652143 0.000477853 0.000751392 0.000404391 0.000856623 0.000652876 0.000490943 0.00041509 0.000495107 0.000490958 0.000651622 0.000528382 0.000768823 0.000485099 0.000295828 0.000146025 0.000477803 0.00056841 0.000787168 0.000713261 7.18E-05 0.000477442 7.99E-05 0.000514095 0.000653911 0.000813198 0.000341692 0.000553044 0.000484183 0.000677816 5.49E-05 0.000500657 0.000321029 0.001343164 0.000484656 0.000706383 0.000469581 0.000561463 0.000345353 0.000375628 0.000432573 0.000101485 0.000359168 0.000105689 0.000704844 0.001082981 0.000496402 0.00085225 0.000860903 0.000429302 0.00096366 0.000417801 0.0003809 0.000582364 0.000158699 0.000262396 0.000637556 0.000495688 0.000452012 0.000462056 0.00064966 0.000484505 0.000429404 0.000547208 Citric acid 7.98E-05 5.70E-05 7.09E-05 9.00E-05 4.92E-05 3.74E-05 5.40E-05 6.51E-05 5.82E-05 5.94E-05 4.31E-05 0.000106192 6.57E-05 6.53E-05 3.71E-05 6.26E-05 5.66E-05 6.30E-05 5.03E-05 8.66E-05 6.25E-05 9.09E-05 3.34E-05 7.29E-05 5.98E-05 8.44E-05 5.79E-05 6.12E-05 4.72E-05 5.64E-05 5.30E-05 6.63E-05 8.58E-05 4.64E-05 4.46E-05 4.34E-05 8.18E-05 0.000114565 5.48E-05 7.28E-05 5.81E-05 4.98E-05 7.49E-05 4.80E-05 9.35E-05 4.86E-05 5.07E-05 5.61E-05 4.72E-05 0.000108815 8.27E-05 9.82E-05 6.52E-05 6.70E-05 9.85E-05 5.39E-05 7.47E-05 6.98E-05 0.000141812 7.01E-05 5.46E-05 7.47E-05 4.57E-05 6.16E-05 6.76E-05 4.96E-05 7.05E-05 5.98E-05 3.55E-05 9.23E-05 6.79E-05 Creatinine 0.000622728 0 0.001892906 0.001319174 0.00066778 0.000343874 0.000927023 0.002570753 0.000139558 0.00015208 0.000287328 0.00093159 0.000617816 0.001235844 0.000255325 0.000621689 0.000905034 0.000556067 0.001275406 0.002035477 0.000822453 0 0 0.001726525 0.000441961 0.001063757 0.000182823 0 0.000635379 0 0.001131415 3.24E-05 0.000682986 0.000576697 0.000673623 0.000946716 0.001216269 5.38E-06 0.00104429 0.001234428 0.000574316 0 0.000879966 0.000679333 0.001094039 0 0.001589489 0.00126764 0 0.000969425 0 0.001614685 0.001423421 0.000936557 0.000954334 0.000211649 0.000379388 0.000412246 0.000945787 0.000832043 0.000736833 0 0 0.001393964 0.001329797 0 0.000960806 0.000113812 0.00147406 0.000167115 0.000124587 D-Fructose 0.000305234 0 0.000428669 0.000335143 0.000416061 0.000299759 0.000217938 0.000468551 0.000188593 0.000207855 0.000267399 0.00019441 0.000216111 0.000332301 0.000232149 0.000323791 0.000222563 0.000254277 0.000308404 0.000399067 0.000232595 7.77E-05 0 0.000479874 0.000286458 0.000376133 0.000197635 4.31E-05 0.000292703 1.79E-05 0.000370935 0.000199757 0.000383275 0.000278983 0.000493841 0.000538011 0.000474641 2.57E-05 0.000523692 0.000327226 0.000530253 0 0.000520796 0.000338026 0.000492022 0 0.000305977 0.000455972 0 0.000321505 4.69E-05 0.000598568 0.000306789 0.000494313 0.000434668 0.000280657 0.000216439 0.000216037 0.000411695 0.000305128 0.000490447 0 0 0.000316817 0.000389205 0 0.000384755 0.000183653 0.000372237 0.000165972 0.00022805 D-glucose 0.00267175 0.003106605 0.00208191 0.001893039 0.001384785 0.002171053 0.002655797 0.001618949 0.0013913 0.00157841 0.001815255 0.001853791 0.001836514 0.001284119 0.001854887 0.00130239 0.002283869 0.00206928 0.002063035 0.00333315 0.001519627 0.002840448 0.002739774 0.002027859 0.002094812 0.001701268 0.002656824 0.002679342 0.002505808 0.002397745 0.001038487 0.002497596 0.003227573 0.001742821 0.001772337 0.00227097 0.001997537 0.004236823 0.002327882 0.000798499 0.00300658 0.004444332 0.001911718 0.002187435 0.002059422 0.002226133 0.001657236 0.001585277 0.004296691 0.001590372 0.001797112 0.002436343 0.002081426 0.002547391 0.002948436 0.003674068 0.003746325 0.002932326 0.002616601 0.002393793 0.003312586 0.003459211 0.003166345 0.002487657 0.002556599 0.003049232 0.002661632 0.002022895 0.002331319 0.001663401 0.002929685 DL-isoleucine 4.54E-05 0 9.19E-05 0.000143813 3.99E-05 3.34E-05 5.36E-05 7.37E-05 1.10E-05 2.80E-05 4.07E-05 7.27E-05 4.65E-05 6.28E-05 3.32E-05 5.80E-05 8.54E-05 4.36E-05 6.51E-05 0.0001763 0.000112112 4.69E-05 0 5.28E-05 4.52E-05 6.84E-05 1.73E-05 0 3.30E-05 0 6.46E-05 3.51E-05 0.000130316 3.26E-05 0.000116225 0.000108627 8.37E-05 5.63E-06 0.000188562 0.000127743 9.10E-05 0 0.000117788 7.36E-05 3.17E-05 0 6.73E-05 6.23E-05 0 2.55E-05 0 0.000233324 0.000165703 0.000121746 8.72E-05 5.60E-05 3.23E-05 5.38E-05 6.03E-05 0.000100012 1.91E-05 0 0 6.53E-05 3.46E-05 0 4.33E-05 2.26E-05 0.000106619 1.10E-05 3.56E-05 D-malic acid 0.000762491 0 0.000596489 0.000868654 0.000495707 0.001016343 0.000657121 0.000344353 0.000748779 0.001609509 0.000813598 0.001022986 0.001073517 0.000487883 0.001139586 0.000490847 0.001140188 0.000701281 0.00115143 0.00151052 0.000690158 0.001322274 0 0.000643573 0.000707731 0.000794243 0.00110152 0.000853242 0.00056462 0.000537141 0.000660848 0.001005137 0.000952745 0.000789101 0.000719086 0.000857988 0.000950017 0.001005238 0.000602705 0.000356497 0.001590775 8.83E-05 0.000979774 0.000637808 0.001308364 0.000675113 0.000670702 0.000426805 0.000779568 0.000588352 0.000728525 0.000367514 0.000844738 0.000971452 0.000955046 0.001096261 0.000814292 0.001010523 0.001313913 0.001298806 0.001234708 0 0.00047792 0.001065091 0.000819798 0.000557693 0.000479494 0.001303914 0.000766587 0.001156331 0.000820098 D-mannitol 0.000129193 0.000150598 0.000121576 8.87E-05 6.30E-05 0.000119049 0.000116582 6.96E-05 0.000105222 0.000138381 9.81E-05 0.000149248 9.50E-05 9.15E-05 0.000107265 8.06E-05 9.25E-05 0.000111245 0.000118617 0.000139618 0.000144217 0.000131401 0.000134568 0.000155718 9.93E-05 8.02E-05 0.000106277 0.000127907 0.000126421 0.000105435 0.000103733 0.000121597 0.000154494 0.000103382 0.000105542 0.000121786 0.000161223 0.000171871 0.000113463 5.52E-05 0.000165886 0.000285152 0.000144259 9.81E-05 0.000110002 0.000143258 9.77E-05 6.53E-05 0.000186237 8.95E-05 0.000127308 0.00011532 0.000117759 0.000131146 0.000120162 0.000130938 0.0001358 0.000138322 0.000108207 0.000107449 0.000147425 0.000142437 0.000155385 9.59E-05 0.000110734 0.000180895 9.20E-05 8.21E-05 6.84E-05 9.21E-05 0.00015304 D-Ribose 0.002657778 0.004174185 0.001893331 0.002346409 0.002777008 0.00178975 0.002483817 0.002446264 0.002286495 0.003494131 0.002235089 0.00354047 0.003419732 0.002414264 0.003498145 0.002971571 0.002383275 0.002262816 0.002040385 0.001085069 0.001995713 0.002544837 0.004055109 0.001642648 0.002269327 0.001510592 0.002273517 0.002574082 0.001548094 0.003582203 0.00206809 0.002449043 0.002383588 0.001429324 0.002037471 0.00210092 0.002074896 0.003818641 0.002833628 0.001162579 0.002133089 0.0038434 0.001860041 0.00213603 0.002930259 0.003678851 0.001897311 0.002240269 0.004107569 0.001976957 0.00261655 0.002599418 0.001349479 0.002100688 0.002186029 0.001972046 0.002007149 0.002148204 0.002171914 0.001624239 0.002687801 0.003287111 0.003574587 0.001837416 0.002119738 0.005155709 0.001815857 0.00206355 0.002514361 0.002106395 0.002457122 D-threitol 3.61E-05 4.19E-05 3.18E-05 3.57E-05 2.82E-05 3.18E-05 2.05E-05 3.09E-05 3.98E-05 3.03E-05 3.36E-05 3.47E-05 3.13E-05 2.57E-05 3.07E-05 3.53E-05 2.44E-05 4.60E-05 3.73E-05 3.34E-05 3.50E-05 4.05E-05 4.85E-05 3.69E-05 3.39E-05 2.52E-05 2.75E-05 4.37E-05 3.36E-05 3.93E-05 2.92E-05 2.85E-05 4.10E-05 3.86E-05 2.66E-05 3.25E-05 4.36E-05 4.71E-05 3.39E-05 4.17E-05 4.98E-05 5.40E-05 4.21E-05 3.11E-05 2.86E-05 5.16E-05 3.05E-05 2.56E-05 6.04E-05 2.73E-05 3.19E-05 4.48E-05 3.61E-05 3.61E-05 3.18E-05 4.02E-05 4.37E-05 4.92E-05 5.64E-05 3.78E-05 3.56E-05 3.54E-05 5.55E-05 4.26E-05 3.20E-05 4.32E-05 3.47E-05 3.04E-05 2.09E-05 3.92E-05 4.35E-05 eicosane 1.20E-05 0 6.46E-05 1.82E-05 1.78E-05 1.20E-05 2.01E-05 4.93E-05 4.03E-06 1.42E-05 2.81E-05 2.00E-05 2.16E-05 2.21E-05 2.95E-05 5.51E-05 1.63E-05 9.38E-06 5.66E-06 8.69E-06 2.14E-05 3.04E-05 0 5.46E-05 1.18E-05 5.65E-05 5.32E-05 0 1.74E-05 0 9.10E-05 8.84E-06 1.46E-05 3.42E-05 7.16E-05 0.000118014 2.54E-05 0 2.85E-05 3.49E-05 1.31E-05 0 2.13E-05 4.06E-05 8.05E-05 0 2.02E-05 2.08E-05 0 2.79E-05 2.33E-05 7.22E-06 1.95E-05 2.13E-05 7.68E-06 4.30E-05 3.18E-05 6.19E-06 1.38E-05 1.11E-05 2.88E-05 0 0 1.41E-05 2.69E-05 0 1.75E-05 8.47E-06 1.92E-05 5.81E-06 1.08E-05 elaidic acid 0.000198523 0.000237688 0.000112363 0.000156451 0.000110292 0.000117115 0.000125505 0.000103276 0.000160024 0.000101372 0.000128789 0.000118656 0.000142914 0.000105721 0.000134342 9.60E-05 0.000142352 0.0001309 0.000177466 0.00013762 0.000114539 0.000133764 0.000738558 0.000151317 8.18E-05 8.24E-05 0.000108247 0.000123674 0.000138658 0.000182104 0.000104445 0.000123669 0.000221774 0.000129301 0.000138431 0.000196035 0.000138584 0.00012372 0.000130176 0.000170728 0.000122211 0.000219856 0.000184388 0.000610541 0.000439083 0.000197678 0.000139633 9.81E-05 0.000225594 0.00012563 0.000162278 0.000120975 0.000125481 0.000206601 0.000121236 0.000118576 0.000229221 0.000176816 0.000228535 0.00016317 0.000504139 0.000840533 0.000725639 0.00054095 0.000507001 0.000998565 0.000109911 0.000132323 0.00020937 0.000184916 0.000166663 Erythritol 0.164388786 0.252137435 0.124964257 0.126875203 0.13170548 0.149356879 0.111754567 0.147104057 0.135015025 0.189632338 0.112229636 0.165253739 0.14600908 0.141239596 0.202736801 0.148749966 0.117416056 0.100834629 0.132513818 0.101811203 0.125733709 0.176907722 0.29878561 0.13852873 0.137053742 0.095616214 0.116835653 0.153606732 0.161695997 0.139246485 0.145993787 0.182618729 0.127458333 0.092441147 0.152917776 0.119881743 0.171500616 0.291936828 0.168882307 0.097272011 0.137403508 0.186598901 0.096994936 0.154189504 0.178647832 0.193435305 0.113352432 0.12231663 0.229276692 0.117649754 0.147275745 0.133072934 0.134827317 0.106577802 0.159075217 0.169175981 0.165360299 0.134642815 0.1449206 0.181149836 0.216486251 0.272518321 0.312679235 0.19572788 0.157137219 0.303645203 0.108003448 0.135867812 0.105867452 0.18032736 0.12116991 ethanolamine 5.30E-05 0.000100346 2.94E-05 6.65E-05 3.46E-05 3.46E-05 4.02E-05 2.11E-05 1.00E-04 2.96E-05 3.02E-05 2.50E-05 4.06E-05 5.76E-05 4.24E-05 3.36E-05 2.73E-05 2.63E-05 6.37E-05 4.44E-05 6.31E-05 4.48E-05 0.000382455 6.34E-05 3.43E-05 3.87E-05 3.87E-05 4.15E-05 5.21E-05 7.01E-05 4.39E-05 5.07E-05 3.75E-05 5.47E-05 4.46E-05 4.60E-05 3.43E-05 4.75E-05 3.73E-05 8.98E-05 4.14E-05 8.23E-05 5.70E-05 0.00028721 0.000210876 7.82E-05 5.81E-05 3.02E-05 7.47E-05 4.12E-05 8.94E-05 4.44E-05 3.20E-05 6.23E-05 3.78E-05 3.27E-05 5.67E-05 5.77E-05 8.39E-05 5.88E-05 0.000205143 0.000322316 0.000313572 0.000255607 0.000241588 0.000374445 4.04E-05 3.99E-05 5.72E-05 5.28E-05 5.57E-05 fructose 0.005250396 0.000500102 0.004436393 0.002642322 0.003756076 0.002112561 0.001500437 0.001012089 0.00438178 0.005005948 0.002412829 0.002221787 0.001688786 0.002683509 0.004091573 0.002078071 0.00402801 0.001582077 0.002362961 0.006640462 0.003457676 0.004522835 7.56E-05 0.002753388 0.002880977 0.002895446 0.001870154 0 0.002261845 0 0.001659321 0.003870604 0.003426215 0.00344537 0.003223767 0.003375992 0.005497478 0 0.003037488 0.003453125 0.004325344 0.000338342 0.007612247 0.004304534 0.004095904 0.002360988 0.003082789 0.001651012 0 0.001774825 0 0.002496929 0.001930712 0.001898301 0.001933685 0.001610306 0.003425062 0.005963656 0.00659826 0.004461464 0.00415013 0 0.000229463 0.003323027 0.003692552 0.000107835 0.003750081 0.00127147 0.002691527 0.002487822 0.001484858 Fumaric acid 0.000487644 0.0005947 0.000461324 0.000497256 0.000368638 0.000449648 0.000404274 0.000281154 0.000453837 0.00042605 0.000440885 0.000405941 0.000423861 0.000429544 0.000460024 0.000437971 0.000487591 0.000473433 0.000550453 0.000616892 0.000456031 0.000644456 0.000578228 0.000345796 0.000464831 0.000434394 0.000490913 0.000528542 0.000433537 0.000463844 0.000461634 0.000554945 0.000631199 0.000504903 0.000478676 0.000517164 0.000534305 0.000827847 0.000589247 0.000345709 0.000600358 0.000754814 0.00055387 0.000405214 0.000629808 0.000494015 0.000426702 0.000340055 0.000580417 0.000355852 0.000478617 0.000563439 0.000495866 0.000392023 0.000508299 0.000539303 0.000584388 0.000514174 0.000501968 0.000554607 0.000420584 0.00059152 0.000679366 0.000612786 0.000532557 0.000685747 0.000467091 0.000438728 0.000400729 0.000523237 0.000529137 Galactitol 3.51E-04 1.00E-04 7.78E-04 1.44E-03 3.50E-04 3.47E-04 4.40E-04 1.11E-03 4.23E-04 2.61E-04 4.60E-04 5.80E-04 2.56E-04 5.04E-04 1.10E-03 9.39E-04 8.80E-04 4.49E-04 6.61E-04 7.10E-04 6.59E-04 9.67E-05 1.26E-02 6.93E-04 2.24E-04 4.47E-04 4.73E-04 0.00E+00 3.85E-04 5.98E-05 6.46E-04 2.32E-04 8.10E-04 6.72E-04 1.15E-03 8.77E-04 9.66E-04 3.01E-04 7.89E-04 9.53E-04 4.26E-04 6.25E-05 4.06E-04 1.38E-02 7.40E-03 1.95E-04 4.77E-04 5.31E-04 1.22E-04 3.42E-04 2.45E-04 8.32E-04 3.51E-04 5.78E-04 5.85E-04 2.23E-04 6.13E-04 4.64E-04 8.26E-04 8.42E-04 9.32E-03 1.33E-02 1.23E-02 9.92E-03 8.09E-03 1.45E-02 3.86E-04 3.33E-04 1.16E-03 1.69E-04 4.89E-04 galacturonic acid 0.005563907 0.000555617 0.003867131 0.004135403 0.003414536 0.004035806 0.005370136 0.003495978 0.003271592 0.004070514 0.001838439 0.002505793 0.002042842 0.003218756 0.002409537 0.002427522 0.00242816 0.002743347 0.004338726 0.003680689 0.002843146 0.003664817 0.000417793 0.004504777 0.00258798 0.002860186 0.003091267 0.002639073 0.003285609 0.001694089 0.002880037 0.003886745 0.003724575 0.003385827 0.003119242 0.002003125 0.003313863 0.000958669 0.003121141 0.002982342 0.003465528 0.000265847 0.003834252 0.002669927 0.003411729 0.000527128 0.004620696 0.004412047 0.000930808 0.002387886 0.002821411 0.00372734 0.003967249 0.003693102 0.003007459 0.003481343 0.005042096 0.00441433 0.005410354 0.003199069 0.002934184 0.001864815 0.000645758 0.003656519 0.002790997 0.000548386 0.003063344 0.005149768 0.005788796 0.003444722 0.004800529 gluconic acid lactone 5.61E-05 4.00E-05 3.88E-05 4.27E-05 3.09E-05 3.05E-05 5.67E-05 3.12E-05 3.62E-05 2.29E-05 2.37E-05 3.51E-05 2.72E-05 2.78E-05 3.68E-05 3.19E-05 2.17E-05 2.51E-05 5.11E-05 4.96E-05 2.27E-05 4.51E-05 8.60E-05 6.98E-05 3.32E-05 2.67E-05 3.02E-05 3.51E-05 5.85E-05 4.90E-05 2.27E-05 4.66E-05 3.12E-05 2.91E-05 2.02E-05 3.39E-05 5.64E-05 3.56E-05 3.28E-05 5.01E-05 4.98E-05 4.50E-05 3.39E-05 5.15E-05 4.82E-05 4.01E-05 2.85E-05 3.16E-05 5.71E-05 2.80E-05 4.96E-05 2.99E-05 3.44E-05 5.52E-05 0.000128983 4.19E-05 5.34E-05 5.94E-05 6.23E-05 5.91E-05 6.71E-05 0.000144784 0.000138169 5.95E-05 6.83E-05 0.000118499 7.84E-05 3.35E-05 3.20E-05 4.03E-05 4.78E-05 Glucose 0.206109127 0.352024589 0.199194725 0.209210166 0.160177605 0.169072122 0.150577311 0.138914809 0.165651852 0.176568633 0.182341191 0.138012059 0.16494548 0.16145144 0.151001686 0.146793953 0.175619135 0.170928293 0.203503943 0.232294978 0.147958793 0.277205808 0.329297813 0.150162884 0.209425562 0.142649637 0.215780699 0.216806304 0.171453594 0.205103542 0.110432848 0.245494578 0.217536797 0.153139888 0.15406964 0.209169134 0.20804784 0.270165623 0.188931483 0.108464345 0.230068839 0.349878965 0.224792493 0.170979269 0.217347001 0.260622098 0.148736594 0.194082573 0.298979316 0.148916837 0.176586406 0.231876966 0.186801919 0.226873621 0.217897932 0.234050117 0.227887408 0.225923668 0.256539974 0.220066701 0.225225855 0.288564808 0.322102526 0.197563312 0.180865506 0.303039845 0.180705148 0.20057522 0.161049391 0.187734392 0.231622616 Glucuronic acid 0.000198518 0 0.00020245 8.74E-05 0.000231939 0.000166423 0.000241174 0.000347462 4.80E-05 0.000206183 0.000465335 0.00013653 0.000137841 0.000357478 0.000298972 0.000470617 0.000292256 0.000232322 0.000105834 0.00011907 0.000195505 2.65E-05 0 0.000570008 0.000369 0.000190087 0.000116958 1.38E-05 0.000262464 5.10E-06 0.00025143 6.89E-05 0.000187172 0.000101118 0.000250575 0.000221919 0.000470553 6.47E-06 0.000506859 0.000168719 0.000215354 0 0.000122571 0.000134058 0.000197707 0 0.000290092 0.000295619 0 0.000320191 1.31E-05 0.000282879 0.000193082 0.000308512 9.90E-05 0.000129079 6.03E-05 7.23E-05 0.000148719 0.00014886 0.000135739 0 0 0.000127759 0.00017722 0 0.00030232 9.09E-05 0.000277976 6.52E-05 5.91E-05 Glutaric acid 4.51E-05 3.34E-05 3.33E-05 6.24E-05 4.15E-05 3.29E-05 4.20E-05 4.49E-05 3.49E-05 6.21E-05 3.91E-05 5.16E-05 4.59E-05 3.82E-05 4.69E-05 2.75E-05 3.74E-05 4.69E-05 3.42E-05 9.82E-05 4.55E-05 5.50E-05 1.70E-05 3.85E-05 5.17E-05 2.60E-05 4.55E-05 0.00012736 2.74E-05 4.25E-05 3.23E-05 4.37E-05 4.45E-05 4.54E-05 3.08E-05 3.58E-05 5.19E-05 5.41E-05 3.25E-05 2.32E-05 2.93E-05 4.94E-05 4.27E-05 3.38E-05 4.26E-05 3.67E-05 4.56E-05 3.71E-05 5.49E-05 3.50E-05 5.76E-05 3.47E-05 4.06E-05 3.17E-05 4.53E-05 4.92E-05 6.65E-05 2.86E-05 8.64E-05 5.27E-05 7.75E-05 6.19E-05 5.17E-05 4.57E-05 6.91E-05 3.58E-05 6.22E-05 8.86E-05 4.87E-05 4.26E-05 4.37E-05 Glyceric acid 0.00014008 0.000137473 0.000100239 0.00014194 0.000104584 0.000125187 0.0001046 9.28E-05 0.000128273 0.000102356 7.20E-05 0.000119437 0.000125592 0.000138826 0.000105119 9.48E-05 9.55E-05 0.000106168 0.000119101 0.000113426 9.95E-05 0.000164282 0.00018142 0.000122783 0.000108561 9.22E-05 0.00014091 0.000146044 0.000143356 0.000130405 0.000150416 0.000134819 0.000134239 0.000102196 0.000110657 0.000141267 0.000171738 0.000173457 0.0001177 8.45E-05 0.000119156 0.000119683 0.000122782 8.78E-05 0.000149417 0.000143165 0.000122218 0.000127337 0.000159759 9.54E-05 0.000134886 0.000111938 0.00011483 0.000146314 0.000117702 0.000132915 0.000136044 0.000113039 0.000122111 0.000144203 0.000171047 0.000193848 0.000162736 0.000130795 0.000139827 0.000241089 0.000133769 0.000119339 0.000133908 0.000142715 0.000133073 glycerol 0.000566205 0.000134832 0.000336876 0.000482064 0.00030861 0.000356388 0.000226732 0.000122106 0.000498238 0.000572853 0.000636952 0.000247319 0.000333269 0.000375076 0.000468521 0.000326335 0.000364541 0.000396677 0.000250106 0.00039092 0.001091653 0.002039267 2.01E-05 0.000260785 0.000415923 0.000377808 0.000483089 0.000863919 0.000380844 0.000750333 0.000351365 0.000992036 0.001063893 0.000466426 0.000305631 0.000396183 0.000535421 0.000706819 0.000503108 0.000230176 0.000972358 0.000146373 0.000518774 0.000220894 0.000392394 2.02E-05 0.000146626 0.000304976 0.000245086 0.000146263 0.000809447 0.000458485 0.000711567 0.000729486 0.000591306 0.001069466 0.000777924 0.000805046 0.001030859 0.000535286 0.000289494 2.16E-05 9.25E-05 0.000271421 0.000278752 0.000376109 0.000385899 0.000481195 0.000105821 0.000585338 0.000904981 glycine 0.000385196 0.000177014 0.000133833 0.000179841 8.54E-05 0.000319912 0.000313742 9.87E-05 0.000335781 0.000559137 0.000135775 0.000200156 0.000144739 0.000282429 0.000236047 0.000237531 0.000167575 0.000166872 0.00024305 0.000237178 0.000142345 0.000295766 0.000214767 0.000133295 0.000374221 0.000101246 0.000194835 0.000195511 0.000196597 0.000126189 0.000166167 0.000548153 0.000337535 8.46E-05 0.000900485 0.000145712 0.000147747 0.00021289 0.00011682 5.20E-05 0.000465363 8.90E-05 0.000237655 3.81E-05 0.000149674 1.56E-05 0.000415512 0.000212689 1.76E-05 0.000282219 0.000139742 0.000180503 0.000474628 0.000181329 0.000141148 0.000298476 0.000377641 0.000203261 0.000205308 0.000170903 0.000345958 7.35E-05 0.0002281 0.000367157 0.000124088 0.000175573 0.000137919 0.000256253 0.000149511 0.000201136 0.000368014 hippuric acid 0.001142897 0 0.000984203 0.001006093 0.000829303 0.000923414 0.000915622 0.000354403 0.00139122 0.001062055 0.001358058 0.001706979 0.000916613 0.000732576 0.001130637 0.000627328 0.001379081 0.001118223 0.001238539 0.001577853 0.001315355 0.001377319 0 0.000591562 0.000978743 0.000847864 0.001159443 0.001288071 0.001202412 0.001475871 0.000928003 0.001355789 0.001568793 0.000988227 0.001020373 0.000865482 0.001195011 0.001995236 0.000854794 0.00044725 0.001972324 8.84E-05 0.001177256 0.00079029 0.001533137 0 0.000582555 0.000602691 0 0.001068889 0.001265297 0.000720631 0.001112881 0.000974273 0.001368194 0.001522898 0.001181046 0.001275877 0.000958534 0.001724584 0.00073579 0.000759741 0 0.001169275 0.001142037 0.000932679 0.000614161 0.001038862 0.0006799 0.001412892 0.001556471 hypoxanthine 0.163114583 0.000693902 0.230185531 0.196712963 0.121492552 0.081516972 0.158999151 0.193238439 0.150057793 0.078912702 0.152800737 0.152470477 0.103929882 0.104776472 0.087460856 0.136606605 0.161674117 0.112562497 0.190694781 0.217505747 0.156035698 0.104684979 2.16E-06 0.113127568 0.109696365 0.105632488 0.081030901 0.001791139 0.103069141 0.051487307 0.132644079 0.115686248 0.153069905 0.126647249 0.280323471 0.188826864 0.119647465 0.027696956 0.144869204 0.15549066 0.149287944 0 0.158404068 0.282352472 0.08843189 0 0.187275742 0.083144939 0 0.177283881 0.061664064 0.15320401 0.183058478 0.182108037 0.205309146 0.148342755 0.16688377 0.182353142 0.097523833 0.183805854 0.071987814 0.011932505 0 0.167200556 0.201543625 0.006215035 0.056230041 0.091934878 0.17054443 0.08539205 0.187183484 iminodiacetic acid 0.001700909 0.003369772 0.002633202 0.003523854 0.001852657 0.000857385 0.000957883 0.001576311 0.001670057 0.001433038 0.000788041 0.001426851 0.00129234 0.002429775 0.001752177 0.002001692 0.001610343 0.001276798 0.001775483 0.004114261 0.002285589 0.001869928 0.003446138 0.002060841 0.001789192 0.003034037 0.001347211 0.001693441 0.001319348 0.001987541 0.002533912 0.003016618 0.002556277 0.002594844 0.004931965 0.00280187 0.002454667 0.002372284 0.003703818 0.001860297 0.002209849 0.003566975 0.001990879 0.002410739 0.002950172 0.00289829 0.001143938 0.000881588 0.002321087 0.001258652 0.002205681 0.00437737 0.002681883 0.001676803 0.00289113 0.002661126 0.003885103 0.003270155 0.002205036 0.004088022 0.001378701 0.002312326 0.003110561 0.001913917 0.002329424 0.002527533 0.000990618 0.001644916 0.001297648 0.001591456 0.002409457 L-(-)-Fucose 0.000477229 0.000194185 0.000336081 0.000413038 0.000324325 0.000332197 0.000238493 0.000413468 0.000263697 0.000364897 0.000323821 0.00034894 0.000399723 0.000246189 0.000311863 0.000302625 0.000316846 0.000339693 0.000431766 0.000327036 0.00034761 0.000396106 0.000197334 0.000292814 0.000269552 0.000254815 0.000376996 0.000200933 0.00036455 0.00012788 0.00033329 0.000520261 0.000390236 0.00035309 0.000377523 0.000491285 0.000401387 0.000165964 0.00030013 0.000331248 0.000467885 7.80E-05 0.000395455 0.000295253 0.000368486 4.34E-05 0.000219139 0.0003736 0 0.000253652 0.000113612 0.000381501 0.000354147 0.000489548 0.000305909 0.000408476 0.000443604 0.000430338 0.000361925 0.00031999 0.000354633 0.000268138 0.000209044 0.000445407 0.000338366 9.54E-05 0.000297128 0.000418305 0.000430224 0.00051429 0.000440799 L-(+) lactic acid 0.000104305 0.000165298 0.000106915 0.000124682 7.34E-05 9.48E-05 9.07E-05 7.69E-05 0.000136011 8.54E-05 8.74E-05 9.04E-05 0.000116784 8.05E-05 0.000120951 8.59E-05 7.83E-05 0.000110056 0.000101023 0.000168981 8.85E-05 0.000129683 0.000149317 9.79E-05 9.79E-05 8.17E-05 0.000100493 9.84E-05 8.17E-05 0.000105295 6.60E-05 0.000135653 0.000120765 9.79E-05 9.70E-05 0.000103675 0.000121515 0.000169726 0.000107066 4.67E-05 0.000129306 0.000199882 0.000112212 7.73E-05 0.000119171 0.000136379 0.000103952 0.000101749 0.000133098 9.44E-05 0.000116566 0.000140693 0.000139937 0.000138438 0.000136116 0.000123877 0.000133584 0.000124696 0.000143516 0.000139701 0.000153435 0.000132898 0.000190178 0.0001106 0.00014306 0.000191571 0.000108077 0.000107185 7.12E-05 0.000118618 0.000132589 L-alanine 0.000399443 0 0.0007131 0.00035387 0.000368654 0.000617296 0.000325204 0.000840365 0.000220473 0.000519483 0.000313203 0.00017995 0.000384103 0.000605209 0.000371815 0.000688415 0.00024861 0.000384079 0.000437235 0.000546264 0.000279227 0.000216776 0 0.000606199 0.000548046 0.000667535 0.000506946 5.73E-05 0.00044099 1.73E-05 0.000721891 0.000263138 0.000356336 0.00052495 0.000461467 0.000875136 0.000682452 5.26E-05 0.00085178 0.000520647 0.000447847 0 0.000613334 0.000340817 0.000517157 0 0.00037827 0.000601582 0 0.000440457 2.10E-05 0.001370351 0.000333881 0.000440769 0.000250463 0.000286837 0.000171803 0.000359068 0.000472984 0.000454577 0.000783502 0 0 0.000204949 0.000527701 0 0.000696349 0.000471056 0.000358406 0.000205923 0.000242793 L-allothreonine 0.000138863 0.000272062 0.000172163 0.000212404 0.000109491 0.000122257 8.28E-05 0.0001194 0.00018212 0.000105994 0.0001189 0.000131831 0.000115087 0.000160093 0.000191713 0.000122355 0.000145581 0.00015033 0.000248873 0.000218108 0.000194542 0.000313501 0.000304385 0.000170007 0.000177037 0.000129801 0.000161689 0.000141868 0.000193148 0.000197235 0.00015996 0.000132717 0.000203706 0.000190395 0.00011045 0.000166444 0.000168581 0.000273335 0.000167906 0.000104502 0.000229036 0.000240146 0.000171769 0.000139937 0.000803872 0.000230687 0.000142637 0.000192079 0.000277605 0.000131437 0.000191521 0.000237881 0.000235105 0.00020069 0.000151954 0.000204694 0.000282354 0.000250505 0.000245078 0.000235398 0.000272373 0.000331443 0.000239548 0.000129967 0.000170396 0.000382181 0.000124367 0.000142094 0.000112075 0.000180386 0.000138805 L-Allo-threonine 1.48E-01 7.12E-05 9.90E-02 1.33E-01 1.04E-01 1.27E-01 1.15E-01 7.15E-02 5.33E-02 8.28E-02 9.15E-02 1.30E-01 7.61E-02 9.28E-02 5.75E-02 8.36E-02 6.98E-02 8.38E-02 1.51E-01 9.01E-02 7.94E-02 1.68E-02 8.65E-05 9.26E-02 7.45E-02 1.72E-01 5.03E-02 6.94E-03 1.25E-01 1.51E-03 1.21E-01 5.15E-02 1.48E-01 8.04E-02 1.17E-01 1.31E-01 1.66E-01 1.10E-03 1.22E-01 1.20E-01 1.27E-01 0.00E+00 1.55E-01 1.53E-01 1.88E-01 4.89E-06 8.77E-02 1.09E-01 4.86E-06 7.89E-02 5.11E-03 1.22E-01 1.07E-01 1.40E-01 8.02E-02 4.83E-02 3.34E-02 9.07E-02 1.21E-01 8.87E-02 1.70E-01 5.06E-04 2.59E-04 1.28E-01 1.50E-01 7.76E-05 1.43E-01 4.26E-02 1.19E-01 4.04E-02 6.07E-02 Lauric acid 0.000373754 0.000498592 0.00024431 0.000354979 0.000290044 0.000234794 0.000248944 0.000248253 0.000322414 0.000299012 0.000230324 0.000296666 0.000299031 0.00026956 0.000477032 0.000236987 0.000266895 0.000322678 0.000273497 0.000454564 0.000418578 0.000469987 0.000459598 0.000286547 0.000244552 0.00024996 0.000352521 0.000305236 0.000287676 0.000282406 0.000286844 0.000415889 0.000367139 0.000344098 0.000344791 0.00028086 0.00043147 0.000449199 0.000414699 0.000199473 0.000356804 0.000601444 0.000578748 0.000396084 0.000326564 0.000449607 0.000252506 0.000333952 0.000456803 0.000275395 0.000305331 0.00047527 0.000505292 0.000465852 0.000347911 0.000342478 0.000420303 0.000352341 0.000507652 0.000338107 0.00053867 0.000653199 0.00042068 0.000303316 0.00030275 0.000561028 0.000340548 0.000534998 0.000264903 0.000353428 0.000364009 L-glutamic acid 0.002944067 0.001520166 0.003634687 0.002400479 0.002479611 0.001873814 0.003191859 0.003375609 0.001695546 0.003084686 0.002526831 0.002568264 0.001957656 0.003603218 0.002329857 0.003265485 0.002331237 0.00181885 0.001658558 0.002298512 0.002961013 0.00180182 0.001774934 0.003225519 0.002501035 0.002069118 0.002868139 0.001486167 0.002067771 0.001556412 0.002083539 0.004072592 0.003470219 0.002007313 0.003497904 0.003466957 0.003587337 0.001924184 0.004107086 0.002346306 0.004404135 0.002079664 0.004950421 0.002449917 0.002667763 0.001004583 0.001962638 0.002313163 0.00237744 0.001776634 0.001660061 0.00512096 0.002660301 0.00210722 0.0024796 0.002343008 0.002836939 0.003421723 0.002611574 0.001354078 0.003233194 0.001876199 0.002280852 0.002699555 0.002320122 0.001227244 0.002982529 0.001663644 0.002230281 0.001589199 0.001835985 L-glutamine 0.000203415 0.000373403 0.000118737 0.000125223 7.01E-05 0.000247871 0.000110918 9.20E-05 0.000257078 0.000253275 0.0001718 0.000103698 0.000162493 6.18E-05 0.000223516 5.94E-05 0.000122534 8.19E-05 0.000109176 0.000170963 0.00018485 0.0003904 0.000458955 0.000122918 0.000159288 8.67E-05 0.000217345 0.00028965 0.000184593 0.000297664 7.82E-05 0.000322448 0.00012283 0.000128179 0.000224097 0.000105749 9.88E-05 0.000300774 0.000211319 7.95E-05 0.000278706 0.000366096 0.000102965 7.35E-05 0.000114234 0.000294496 0.000245566 7.67E-05 0.000282955 7.63E-05 0.0001715 0.000170043 0.000190132 0.000211771 0.000115505 0.000228628 0.000265177 0.000256631 0.000116715 0.000122223 0.000146361 0.000348475 0.000351989 0.000105069 0.000261926 0.00031501 0.000274482 0.000225511 0.00025097 0.000188139 0.000313669 L-Isoleucine 0.001085779 0.001895561 0.000747597 0.001519738 0.000948676 0.00097602 0.001041444 0.000387939 0.001083938 0.000761274 0.000878097 0.001384547 0.001228961 0.000484392 0.000922621 0.000564873 0.002685348 0.001533113 0.001153693 0.001218297 0.001281564 0.001357879 0.001506872 0.000415507 0.001210848 0.000923027 0.001137317 0.001000476 0.000634723 0.000982251 0.000458426 0.001145196 0.002447822 0.001188211 0.002029037 0.001023096 0.000872808 0.00208451 0.001440588 0.000348906 0.001312573 0.00195547 0.000951624 0.000921518 0.001494578 0.000872639 0.001020557 0.000550893 0.001229291 0.000578181 0.001276039 0.000619251 0.00131887 0.001206943 0.001407875 0.000967939 0.001490181 0.001208968 0.00243102 0.0016217 0.001622053 0.001578459 0.001595867 0.001597475 0.001339814 0.001530918 0.001393712 0.000704039 0.00065037 0.000962579 0.001131954 L-leucine 0.00012922 0 0.00027095 0.000142577 0.000174513 0.000185214 0.000127041 0.000272067 4.86E-05 0.000286169 0.000162724 7.72E-05 0.000133021 0.000200483 0.000176469 0.000289627 0.00016721 0.000109021 0.000170984 0.000226688 0.000103848 0.000114777 0 0.000270598 0.000171891 0.000260949 0.000136118 3.98E-05 0.000178108 2.80E-05 0.000223272 0.000110096 0.000139456 0.000175035 0.00021532 0.000374537 0.000318435 3.00E-05 0.000271676 0.000167455 0.000250355 0 0.000285954 0.000214589 0.000416265 0 0.000175845 0.000221744 4.10E-06 0.000287286 1.58E-05 0.000291898 0.0001133 0.000208549 9.56E-05 0.000108606 5.85E-05 0.00011669 0.000219543 0.000205815 0.000389355 1.58E-06 0 0.000154128 0.000226081 8.46E-06 0.000170236 0.00018089 0.000203676 0.000113068 0.000103484 L-Lysine 3.11E-05 0 4.45E-05 6.11E-05 2.97E-05 1.99E-05 2.61E-05 6.50E-05 7.61E-06 1.51E-05 1.81E-05 3.26E-05 3.10E-05 4.74E-05 2.80E-05 4.13E-05 3.05E-05 2.56E-05 5.91E-05 6.53E-05 2.61E-05 0 0 4.56E-05 4.44E-05 5.55E-05 1.84E-05 0 3.39E-05 0 6.44E-05 0 3.03E-05 3.17E-05 3.47E-05 4.87E-05 6.26E-05 1.04E-06 5.12E-05 4.66E-05 3.69E-05 0 4.41E-05 3.24E-05 5.46E-05 0 5.94E-05 6.13E-05 0 2.31E-05 0 8.22E-05 4.42E-05 3.33E-05 3.02E-05 1.19E-05 1.90E-05 2.15E-05 2.88E-05 4.66E-05 4.43E-05 0 0 3.78E-05 3.69E-05 0 3.77E-05 0 2.14E-05 1.07E-05 1.47E-05 L-methionine 0.008510755 0.016457003 0.015052488 0.014968357 0.009056718 0.006766362 0.009578541 0.009321908 0.013783415 0.011857917 0.00810531 0.007540693 0.011424545 0.0110443 0.01164554 0.009880848 0.01148487 0.012808721 0.011333084 0.013655475 0.013915394 0.015580244 0.011592603 0.00975232 0.01229618 0.011568319 0.008274948 0.011155536 0.009755081 0.011667177 0.011867129 0.012887739 0.017692241 0.010241175 0.015517297 0.013759438 0.014176889 0.016782987 0.014724955 0.009955418 0.011771844 0.013337174 0.014490303 0.008629268 0.016495757 0.014688805 0.009504643 0.010229577 0.012188858 0.006759521 0.013381464 0.012659461 0.011543385 0.014271049 0.012449805 0.013578006 0.011807319 0.013494852 0.010340032 0.012845779 0.012711322 0.015878829 0.013430301 0.009331633 0.011548173 0.010825593 0.009379399 0.010283547 0.010213773 0.009628438 0.015986234 L-Phenylalanine 5.21E-05 0 4.74E-05 2.89E-05 4.39E-05 4.75E-05 3.56E-05 5.38E-05 0 1.77E-05 4.66E-05 8.64E-05 3.36E-05 2.84E-05 3.88E-05 3.26E-05 4.28E-05 2.20E-05 6.14E-05 2.53E-05 4.09E-05 0 1.41E-06 2.95E-05 2.49E-05 2.44E-05 5.79E-05 0 6.14E-05 0 8.87E-06 0 3.43E-05 2.47E-05 6.96E-05 2.13E-05 5.27E-05 0 5.17E-05 5.82E-05 3.73E-05 0 2.37E-05 6.16E-05 3.06E-05 0 6.81E-05 3.33E-05 0 3.48E-05 8.18E-08 4.15E-05 5.33E-05 3.14E-05 3.52E-05 6.58E-06 2.08E-05 2.54E-05 2.80E-05 4.32E-05 3.37E-05 0 0 1.73E-05 4.93E-05 0 3.08E-05 2.52E-05 7.98E-05 1.80E-05 0 L-proline 0.013317753 0.005468194 0.017060401 0.01522118 0.007751328 0.012187956 0.0122916 0.017697404 0.014530969 0.017339683 0.007997106 0.014203024 0.008991623 0.013430185 0.011754209 0.015219522 0.012884988 0.008920308 0.012235105 0.010617028 0.011877145 0.013079545 0.005459844 0.011320072 0.012805658 0.011517557 0.012012314 0.005454381 0.007420805 0.005207974 0.010112703 0.02269884 0.014457163 0.007025822 0.012474052 0.011849868 0.016314464 0.005578217 0.017095044 0.00759753 0.017726108 0.00499805 0.013384867 0.007604793 0.01095357 0.003874602 0.011370049 0.012913529 0.003576705 0.006899576 0.005789572 0.017768198 0.011263058 0.012174344 0.012483093 0.012529078 0.011689702 0.017013145 0.011653399 0.011039264 0.010122549 0.004533859 0.00555363 0.015503483 0.010331997 0.004490959 0.012895128 0.00983755 0.012096485 0.015311125 0.022144551 L-pyroglutamic acid 0.006881857 0.008265459 0.005967648 0.005516864 0.005397598 0.003611087 0.005699132 0.00732545 0.003535431 0.004409024 0.003534071 0.005271211 0.006827925 0.003666615 0.005125049 0.005641839 0.004769093 0.006128595 0.004239035 0.007174557 0.005827996 0.008384133 0.010933541 0.006403633 0.00547878 0.004556449 0.007532093 0.00532326 0.005545396 0.004076963 0.003655804 0.008596442 0.006932679 0.005689377 0.007353345 0.00347266 0.007899245 0.00648778 0.007151342 0.004273466 0.007451732 0.01169004 0.006578195 0.005354333 0.004039338 0.007604445 0.005511111 0.00583812 0.010878658 0.004380487 0.005680824 0.008783367 0.009245333 0.009975798 0.008009121 0.007426905 0.00721518 0.006068029 0.011743161 0.005536808 0.008808694 0.008553431 0.010336183 0.004908371 0.005870025 0.006084572 0.006537818 0.008439828 0.008378081 0.006367494 0.007462795 L-Serine 0.007604765 0.004608242 0.006370898 0.004780922 0.006005851 0.002175463 0.004416959 0.005475016 0.002588874 0.002399641 0.001990237 0.003455044 0.00274997 0.002720277 0.002714367 0.00337399 0.003710899 0.003543396 0.004492036 0.004050984 0.002912341 0.004932726 0.008739216 0.003406667 0.003844121 0.004787599 0.005427004 0.003939955 0.003230729 0.003992126 0.002463479 0.007225111 0.004815039 0.003704884 0.003745712 0.00402796 0.004370184 0.004226369 0.006159456 0.001862313 0.005292452 0.008385081 0.00598863 0.006119904 0.003688089 0.003971806 0.00258917 0.003151535 0.005097072 0.004096595 0.003274616 0.007509538 0.006136073 0.005525915 0.005637929 0.00300013 0.004613912 0.004431372 0.008017956 0.004095796 0.008629322 0.006214714 0.004655233 0.005416277 0.004979765 0.004899787 0.004302951 0.00486974 0.005259581 0.003783645 0.005625885 L-Threonine 0.086039205 0.144669471 0.120638405 0.093922221 0.057058735 0.080374366 0.048520494 0.094766483 0.075899903 0.073213431 0.049267477 0.055865962 0.072517333 0.078620233 0.081863231 0.061769084 0.059310447 0.068174824 0.091310018 0.106705163 0.048753658 0.138391376 0.108454455 0.106026692 0.068194878 0.112973927 0.080435637 0.133682127 0.064329757 0.123396116 0.088729908 0.137083629 0.11336842 0.047392478 0.08413488 0.11272851 0.09679874 0.130643312 0.123239845 0.038275032 0.112071074 0.166766075 0.095238383 0.034865058 0.081135597 0.14572233 0.069048985 0.086628506 0.105994876 0.078727789 0.082798003 0.109989296 0.106673526 0.092947223 0.122283914 0.141342574 0.160348287 0.116729943 0.113364424 0.083257512 0.05726631 0.119131401 0.109067939 0.07642353 0.084804576 0.119958757 0.083328095 0.093203305 0.049694984 0.097983831 0.127252465 L-tryptophan 5.34E-05 0 0.000129853 0.00026794 0.000235132 8.35E-05 0.000185484 6.06E-05 3.62E-05 5.99E-05 0.000115965 0.000213004 3.80E-05 0.00012558 3.83E-05 0.000205926 0.000363357 5.09E-05 0.000121948 0.000194485 7.98E-05 1.31E-05 0 0.00013467 0.000169811 0.000214588 2.56E-05 0 0.000176741 0 0.000190336 5.33E-05 2.49E-05 0.000255279 0.000198193 0.000101044 0.000160011 0 0.0001698 6.25E-05 7.85E-05 0 0.000335965 0.000179674 0.000475363 0 0.00024644 0.000120811 0 0.000234509 9.38E-07 7.18E-05 0.000104001 0.000102109 1.38E-05 3.37E-05 4.82E-05 2.37E-05 5.42E-05 0.000135322 0.000163754 0 0 0.000192718 0.0004427 0 0.000211444 5.44E-05 0.000572963 1.92E-05 4.64E-05 L-valine 0.000218704 0.000233718 0.000210354 0.000200801 0.000105529 0.000158945 0.000226398 0.000776029 0.000213312 0.000118495 0.000108248 0.000162664 7.53E-05 0.00015465 0.000203027 0.000187418 0.000219369 5.37E-05 0.000246734 0.00132176 0.0003093 0.000169597 0.000119885 0.000323014 0.000211165 7.34E-05 0.000155464 0.000742223 8.89E-05 0.000230522 7.90E-05 0.000242658 0.000239722 0.000415093 0.00024833 0.000244637 0.000231702 0.000236518 0.000234508 0.000412065 0.000133106 0.000109103 0.00012812 0.000169599 0.00068746 0.000171631 0.000301264 7.00E-05 0.000310772 0.000225947 0.000110353 0.000237972 0.00058018 0.000212385 0.000111175 0.000161969 0.000371159 0.000273054 0.000294939 0.000920084 0.00070412 0.000438358 0.000126107 0.000157675 0.000312496 0.000251974 0.000464805 0.000182931 0.000290349 9.14E-05 0.000250515 Maltose 4.94E-05 0 3.59E-05 3.80E-05 0.000110002 4.93E-05 6.63E-05 0.000231666 7.04E-05 3.25E-05 5.74E-05 8.11E-05 6.05E-05 5.87E-05 2.78E-05 9.23E-05 3.21E-05 7.31E-05 0.000102007 5.29E-05 4.68E-05 2.99E-05 0 0.000108623 3.22E-05 9.18E-05 3.47E-05 0 5.45E-05 0 0.000105468 2.01E-05 8.34E-05 0.000129617 7.08E-05 5.77E-05 0.000165872 1.77E-05 0.000137783 6.93E-05 9.62E-05 0 0.000309426 8.02E-05 0.00013506 0 5.69E-05 4.16E-05 0 4.43E-05 0 0.000126201 3.80E-05 3.60E-05 2.31E-05 1.68E-05 2.71E-05 6.99E-05 3.52E-05 2.48E-05 0.000109576 0 0 2.34E-05 6.02E-05 0 0.000218835 2.23E-05 7.01E-05 2.80E-05 2.57E-05 Mannose 0.007716701 0.014544654 0.008935976 0.008519964 0.006275894 0.00737815 0.007482478 0.008088655 0.00670418 0.008048198 0.006880382 0.00764684 0.008164595 0.006871311 0.007337258 0.007173826 0.006750029 0.008314494 0.007217462 0.008995717 0.00823988 0.011942977 0.014602024 0.007293527 0.007383214 0.00746615 0.011463946 0.009470682 0.008191295 0.00867844 0.007517186 0.01118442 0.008891543 0.007708478 0.009565604 0.006041212 0.008894571 0.015054017 0.008679107 0.005076435 0.009940856 0.015476701 0.008935822 0.006632168 0.007137404 0.011579626 0.007366326 0.008093835 0.01340275 0.005673966 0.008772633 0.009366908 0.009402534 0.009764622 0.00831652 0.010242686 0.01036425 0.010007621 0.010717271 0.008367475 0.009799807 0.012968302 0.014548469 0.007570747 0.00862252 0.011683009 0.007864016 0.009340336 0.007503609 0.009087688 0.0103151 Methyl Heptadecanoate D33 4.37E-05 4.53E-05 4.89E-05 8.45E-05 1.44E-05 1.78E-05 3.33E-05 2.06E-05 1.92E-05 1.68E-05 0.000244454 4.33E-05 3.64E-05 3.04E-05 2.58E-05 1.33E-05 1.31E-05 7.34E-05 1.46E-05 9.08E-05 4.03E-05 2.58E-05 5.81E-05 3.19E-05 2.12E-05 1.38E-05 6.89E-06 3.24E-05 2.26E-05 6.33E-05 1.87E-05 2.21E-05 0.000179321 2.62E-05 1.56E-05 6.60E-05 2.16E-05 2.37E-05 7.80E-05 3.67E-05 2.86E-05 3.88E-05 0.000142273 1.34E-05 1.42E-05 4.77E-05 2.62E-05 2.11E-05 4.39E-05 3.79E-05 2.32E-05 1.86E-05 1.50E-05 7.11E-05 6.03E-05 5.76E-05 4.32E-05 3.27E-05 0.000144615 5.00E-05 2.32E-05 1.89E-05 5.31E-05 1.61E-05 1.81E-05 8.21E-05 7.53E-05 1.47E-05 1.98E-05 3.05E-05 9.22E-05 Myristic acid 0.000777586 0.000898376 0.000930528 0.000780438 0.00068612 0.000569998 0.000670254 0.000719431 0.000614104 0.000567746 0.00046578 0.00054912 0.000615413 0.000534658 0.000757034 0.000526287 0.000651395 0.000888922 0.000618765 0.001048952 0.000660754 0.000895324 0.001142766 0.000713374 0.000633631 0.000747863 0.000785653 0.000651411 0.000659077 0.000604593 0.000525733 0.001097101 0.000827775 0.000760723 0.000779088 0.000488848 0.001219691 0.000757186 0.000819855 0.000542021 0.000746812 0.001180281 0.000999288 0.000776071 0.000616335 0.000804307 0.000632761 0.000823561 0.00101948 0.000539942 0.000777288 0.001069744 0.001157058 0.001321061 0.000910338 0.000879042 0.000883956 0.000961814 0.00153541 0.000753568 0.001321732 0.000997558 0.000961638 0.000683017 0.000894136 0.001047759 0.000815931 0.000872666 0.000922777 0.000820489 0.001069697 nicotinic acid 0.000984044 0.001169465 0.000706044 0.001633957 0.000779007 0.00098374 0.000891631 0.000445671 0.000912207 0.000891374 0.000964421 0.001012777 0.000779591 0.000592714 0.000904398 0.000504304 0.000963522 0.00088694 0.000990092 0.001345255 0.000797433 0.00135073 0.000254992 0.000913829 0.000846822 0.000690949 0.00099422 0.001542515 0.000804943 0.001190112 0.000711724 0.000865697 0.001282784 0.001010645 0.001147677 0.0008968 0.000789703 0.001162898 0.000769723 0.000510873 0.001629579 0.000848525 0.000911445 0.000738495 0.001248152 0 0.000841606 0.000750892 0 0.000673645 0.001537179 0.000593093 0.000976517 0.001782376 0.001399935 0.001523797 0.001232558 0.001059741 0.001684929 0.00082756 0.001294874 0 0 0.000981418 0.001294374 0.000376617 0.00073441 0.000756966 0.000696771 0.000760112 0.00112564 N-methylalanine 0.000367449 0 0.000302187 0.001063699 0.000543553 0.000245554 0.000698259 0.000274944 0.000281875 0.00014785 0.000477037 0.000790682 0.000382283 0.000686725 0.000363586 0.000639687 0.000665822 0.000515543 0.000677778 0.000696394 0.000501361 0.000144858 0 0.000352926 0.000435001 0.000435938 0.000253622 0.000270783 0.000531177 0.000197473 0.000600273 0.000230814 0.000681465 0.000513609 0.000423045 0.001002959 0.000643729 0.000391002 0.000830789 0.00030271 0.00087549 0 0.000690084 0.000360685 0.000943565 0 0.000503809 0.000857557 0 0.000463291 0.000288252 0.000865575 0.000507977 0.000683776 0.000525782 0.000251219 0.000506718 0.000451223 0.000736069 0.000598867 0.000554573 0.001454729 0 0.000618256 0.000704234 0 0.000302461 0.000113168 0.000683317 0.000332443 0.000288782 N-Methyl-L-Alanine 0.000478985 0 0.000745526 0.000312146 0.000522376 0.000413385 0.000617706 0.000542844 0.000501713 0.000498501 0.000457034 0.000585458 0.000282268 0.000497689 0.000341416 0.000628453 0.000559585 0.000239976 0.000444434 0.000618569 0.00053112 0.000203699 0 0.000419022 0.000389646 0.000516766 0.00029553 6.90E-05 0.000582227 1.29E-05 0.000589356 0.000580612 0.000416439 0.000489674 0.000863371 0.000820309 0.000759011 9.28E-05 0.000766101 0.000346386 0.000884567 0 0.000688907 0.00052195 0.000735193 0 0.000325295 0.000501257 0 0.000561024 1.52E-05 0.000919508 0.000398349 0.000426243 0.000320481 0.000479304 0.000362441 0.000422056 0.000321751 0.000436949 0.000449329 0 0 0.000331766 0.000556797 4.41E-06 0.000385645 0.00029071 0.00037877 0.000252547 0.000374076 Octadecanol 0.001719378 1.38E-05 0.001637133 0.001940625 0.001404675 0.001595394 0.001542715 0.000558698 0.00233163 0.001406938 0.002219882 0.002924529 0.001587484 0.001010684 0.001662108 0.001180087 0.001983011 0.002020489 0.001965744 0.002089944 0.001444927 0.002439238 0 0.00093782 0.001706768 0.001535211 0.001955726 0.002255951 0.001902241 0.002385499 0.001657626 0.002136843 0.002936677 0.001561978 0.002066776 0.0015418 0.00202476 0.002473399 0.001164785 0.000584997 0.002941053 0 0.001657585 0.001689708 0.003191613 0 0.00108844 0.001074098 0 0.001661319 0.002420305 0.001022489 0.001947489 0.001963789 0.002123755 0.002134779 0.001704619 0.002202248 0.001658727 0.002422958 0.001337734 0 0 0.001878826 0.002038689 0 0.001249656 0.001441961 0.001288348 0.002160102 0.002226474 oleic acid 0.000104218 4.61E-05 5.67E-05 7.63E-05 5.51E-05 6.43E-05 0.000113488 6.72E-05 7.29E-05 4.35E-05 5.67E-05 5.84E-05 5.96E-05 4.37E-05 7.23E-05 7.25E-05 4.27E-05 4.94E-05 8.51E-05 6.42E-05 4.73E-05 0.000112452 0.000462517 0.000104994 6.89E-05 6.37E-05 6.15E-05 6.38E-05 0.000112707 4.72E-05 6.34E-05 5.74E-05 6.51E-05 4.20E-05 4.91E-05 8.45E-05 0.000122236 7.70E-05 5.71E-05 7.20E-05 8.61E-05 5.72E-05 7.26E-05 0.000237214 0.00024616 7.92E-05 5.44E-05 5.61E-05 9.73E-05 5.01E-05 8.54E-05 5.63E-05 5.55E-05 9.61E-05 0.000229974 8.86E-05 9.85E-05 0.000118861 0.000138259 6.68E-05 0.000219566 0.000404369 0.000380155 0.000202299 0.000225258 0.000340777 0.000143969 4.91E-05 8.24E-05 7.83E-05 9.03E-05 oxalic acid 0.001001139 0 0.001629289 0.00079136 0.001296063 0.000997464 0.001396509 0.001338317 0.001476123 0.001093584 0.000823237 0.001515132 0.000834958 0.001197249 0.000738998 0.001494354 0.001034988 0.000622106 0.000933172 0.000971 0.001092369 0.000433116 0 0.001024581 0.00085851 0.001393986 0.000761338 8.70E-05 0.001102035 1.34E-05 0.001492796 0.001908303 0.001134436 0.000905374 0.001694783 0.002064312 0.001898681 0.000165524 0.001890638 0.000593403 0.001925008 0 0.001469471 0.001218608 0.002044984 0 0.000643786 0.001170745 0 0.000936032 3.41E-05 0.001886518 0.001028557 0.001080551 0.001002017 0.001356225 0.001036784 0.001204044 0.000669293 0.000936673 0.001059654 0 0 0.001057927 0.00105125 0 0.001155067 0.000729863 0.000831489 0.000972737 0.001079544 palmitic acid 7.31E-05 9.34E-05 4.65E-05 5.98E-05 5.15E-05 4.45E-05 5.20E-05 5.42E-05 6.76E-05 5.86E-05 5.82E-05 4.60E-05 4.64E-05 4.49E-05 5.13E-05 4.70E-05 4.52E-05 4.65E-05 6.92E-05 7.86E-05 6.96E-05 6.17E-05 0.000117994 7.75E-05 5.03E-05 3.40E-05 6.18E-05 5.50E-05 5.32E-05 6.33E-05 3.85E-05 6.83E-05 4.65E-05 4.67E-05 6.08E-05 6.62E-05 5.48E-05 8.22E-05 5.52E-05 7.87E-05 6.66E-05 9.18E-05 6.39E-05 8.20E-05 8.91E-05 7.70E-05 4.86E-05 3.67E-05 9.54E-05 6.40E-05 9.45E-05 3.79E-05 4.69E-05 5.55E-05 6.62E-05 7.34E-05 0.00010429 5.93E-05 9.31E-05 5.04E-05 7.03E-05 0.000307116 0.000138494 8.71E-05 7.94E-05 0.000149924 7.12E-05 7.26E-05 7.46E-05 4.75E-05 6.32E-05 palmitoleic acid 0.000289972 0.000483501 0.000343592 0.000305242 0.000158624 0.000235233 0.000445826 0.000454074 0.000589106 0.000236204 0.000320537 0.000312166 0.000338643 0.000310298 0.000227278 0.000217393 0.000242028 0.000180492 0.000381387 0.000647703 0.000164004 0.000411705 0.000579583 0.000328863 0.000246554 0.00014221 0.000412998 0.000302784 0.000248974 0.000379333 0.000269014 0.00027744 0.000347331 0.000296406 0.000230989 0.000206326 0.000362184 0.000537619 0.000296903 0.000130681 0.000242697 0.000610111 0.000293976 0.000372943 0.002500202 0.000311598 0.000262643 0.000163266 0.000628388 0.000214736 0.000329977 0.000328125 0.000265506 0.000288194 0.000313236 0.000229688 0.000337267 0.000245571 0.000371355 0.000331254 0.000495292 0.001251354 0.000526689 0.000435271 0.000623822 0.00076877 0.000463693 0.000255044 0.00031777 0.000250354 0.000192331 p-cresol 0.007582373 0.007951865 0.00528174 0.006015648 0.002894636 0.001329319 0.005619535 0.003989036 0.003786037 0.002326853 0.000684954 0.005158181 0.004836194 0.003494338 0.002867966 0.004184058 0.002941591 0.002402754 0.006697859 0.001467307 0.003717986 0.007907059 0.004689206 0.003361155 0 0.00263087 0.004393072 0.003939352 0.000458369 0.005568389 0.003262873 0.000428915 0.002434947 0.002619654 0.001861436 0.003862428 0.003729182 0.003386403 0.003815478 0.001896417 0.001045878 0.005580168 0.002211323 0.001730534 0.003129698 0.003709104 0.003186563 0.001130043 0.004676808 0.003891501 0.004110853 0.002584429 0.002570877 0.005534904 0.007541575 0.002340362 0.003862608 0.002073662 0.002802376 0.002998092 0.001941306 0.013090898 0.002062035 0.00418323 0.001473509 0.00482763 0.003042609 0.00431046 0.001439163 0.004164157 0.00254586 Phenol 0.000205372 0.000317846 0.000268808 0.000216203 0.000202485 0.000183234 0.000205369 0.000124351 0.00013077 0.000166489 0.000203401 0.000254706 0.000171984 0.00018997 0.000239739 0.000212068 0.000201522 0.000195868 0.000223634 0.000275274 0.000183519 0.000247508 0.000239334 0.000128634 0.000261502 0.000209135 0.000286891 0.000231166 0.000227762 0.000232695 0.000214169 0.000246226 0.000232158 0.000307788 0.000164891 0.000170554 0.000294448 0.000428212 0.000322223 7.85E-05 0.000184688 0.000510235 0.000297633 0.000152836 0.000295042 0.000164932 0.000197589 0.000227473 0.000166659 0.000161869 0.000171831 0.000271854 0.000257215 0.00021559 0.000238979 0.000170403 0.000133832 0.000313505 0.000254908 0.000167489 0.000172399 0.000245267 0.00037841 0.000200041 0.000248166 0.000311535 0.000273813 0.000212002 0.000157007 0.000211992 0.000312244 Phenylalanine 0.00017997 5.67E-05 4.81E-05 0.000172777 0.00017768 0.000127586 0.000158547 0.000221649 0.00036529 0.00013916 0.000226416 0.000342647 0.000258617 8.55E-05 8.67E-05 0.000107443 9.09E-05 0.000313564 0.00045309 0.000192207 0.000268423 0.000187427 9.29E-06 0.000164343 9.73E-05 0.000157185 0.000102916 7.68E-05 0.000140871 4.55E-05 0.000176085 0.000174151 0.000400956 0.000402018 0.000152755 8.70E-05 0.000358648 0.000242908 0.000223404 0.00013349 0.000438953 0 0.000679081 0.000221135 0.000347904 8.89E-06 0.000144465 6.10E-05 3.53E-05 6.93E-05 0.000179642 0.000133994 0.00015797 0.000125612 0.000136007 0.000148721 0.000152843 0.000420029 0.00015669 0.000130007 0.000334866 5.50E-06 1.20E-05 0.000147943 0.000186085 5.51E-05 0.00050166 0.000178257 0.000155901 0.000156561 0.000188718 phosphoric acid 0.08190422 0.118705709 0.083634305 0.092475801 0.059485135 0.078514209 0.068738129 0.051082007 0.069119285 0.074355661 0.063320811 0.069855497 0.068655025 0.073066697 0.086721437 0.07366913 0.062142227 0.08434312 0.094509784 0.079821171 0.313459892 0.09837787 0.093901562 0.068107883 0.052910637 0.079801451 0.078217887 0.092069824 0.06485902 0.078491968 0.073844469 0.093034246 0.079065068 0.370546333 0.054913247 0.096725527 0.083041669 0.124886289 0.099839721 0.387980681 0.077273231 0.165156201 0.112545983 0.072342525 0.084570437 0.120729325 0.048704353 0.05530821 0.109372136 0.073726167 0.069793684 0.079123328 0.065005537 0.08945886 0.072217304 0.093549874 0.069225857 0.087428179 0.082181101 0.089887259 0.077564893 0.139730323 0.099918408 0.078876433 0.075799483 0.137933727 0.056920913 0.071079013 0.055576715 0.062227182 0.103298355 pimelic acid 0.008743682 0.009987422 0.006284143 0.010210595 0.010600239 0.015595783 0.007715517 0.005686792 0.019116682 0.013889068 0.005337547 0.004902076 0.015179334 0.009992611 0.008158313 0.011687867 0.006859749 0.012128412 0.012195511 0.012436105 0.008196976 0.016852485 0.005357904 0.005326383 0.010329177 0.00616178 0.013367068 0.011148904 0.00859267 0.007815872 0.008195126 0.014738276 0.010492759 0.012429521 0.006793191 0.018690662 0.008896828 0.009390771 0.012465441 0.008435089 0.009990847 0.002339503 0.012229981 0.007472229 0.010703213 0.00552067 0.01313683 0.007091308 2.75E-05 0.007408028 0.008719465 0.021054951 0.008336733 0.008665863 0.006479446 0.01055419 0.010696176 0.010803754 0.008279431 0.020019907 0.008880799 0.010086929 0.0097551 0.007824042 0.012891168 0.004363929 0.009896457 0.018693392 0.01024658 0.008045561 0.013748621 pyruvic acid 0.001150603 0.000460353 0.000701825 0.001144113 0.000738419 0.000967294 0.001156044 0.000342788 0.00132963 0.000954743 0.001278531 0.001511361 0.001110915 0.000934584 0.0016831 0.000941783 0.000917022 0.000843641 0.000723407 0.000943252 0.001078591 0.001657825 9.06E-05 0.000694286 0.001316268 0.001069842 0.001867533 0.001066302 0.000654118 0.001016343 0.000784112 0.001354339 0.000944737 0.00101304 0.000997971 0.001021227 0.001283928 0.000455283 0.000957098 0.000381759 0.001733851 0.00034714 0.001260075 0.000745702 0.000873107 0.000300156 0.000723594 0.00070595 0.000425245 0.000552571 0.000966533 0.00093889 0.000972123 0.001424739 0.001295319 0.00091724 0.001343703 0.001222854 0.002071445 0.00082707 0.000952791 0 0.000118182 0.001075928 0.001192368 0.000212015 0.001120121 0.001266835 0.001510328 0.001020542 0.00171553 salicylic acid 5.82E-05 8.71E-05 4.38E-05 8.29E-05 5.57E-05 5.12E-05 7.16E-05 5.67E-05 6.57E-05 5.55E-05 5.74E-05 4.84E-05 6.98E-05 6.21E-05 6.17E-05 4.29E-05 7.13E-05 7.36E-05 6.97E-05 7.49E-05 8.21E-05 9.27E-05 6.91E-05 5.44E-05 5.80E-05 4.50E-05 6.48E-05 6.65E-05 4.90E-05 6.34E-05 5.11E-05 6.86E-05 9.65E-05 6.55E-05 7.24E-05 5.44E-05 6.37E-05 9.14E-05 7.32E-05 3.72E-05 7.40E-05 9.48E-05 6.96E-05 4.73E-05 6.88E-05 6.97E-05 6.12E-05 5.80E-05 8.45E-05 4.82E-05 8.05E-05 7.32E-05 6.54E-05 7.69E-05 5.44E-05 7.94E-05 8.97E-05 8.58E-05 7.94E-05 6.59E-05 7.38E-05 7.88E-05 6.96E-05 5.78E-05 6.70E-05 6.68E-05 6.13E-05 5.94E-05 5.56E-05 7.13E-05 8.69E-05 Sarcosine 0.000443274 0 0.000373261 0.000446827 0.000386715 0.000508452 0.000751274 0.000918107 0.000322252 0.000737254 0.000972171 0.000489668 0.000445565 0.000604442 0.000968693 0.000646166 0.000577655 0.000679571 0.000327002 0.000311409 0.000418494 0.000255021 0 0.000840831 0.000981191 0.000142821 0.000643679 0 0.000718843 0 0.000292213 0.000335573 0.000455543 0.000323394 0.00030443 0.00033216 0.000400544 0 0.000832498 0.000265604 0.000512646 0 0.000214321 0.000266403 0.000333994 0 0.000642112 0.000530183 0 0.000749674 0 0.000277372 0.000590749 0.000916125 0.000379865 0.000797138 0.000379792 0.000387604 0.000440451 0.000529809 0.000380441 0 0 0.000393191 0.00058604 0 0.000667875 0.000527293 0.000407412 0.000530976 0.000310133 Sinigrin 5.46E-05 8.23E-05 4.26E-05 5.31E-05 5.36E-05 3.98E-05 5.85E-05 4.36E-05 5.07E-05 6.55E-05 5.67E-05 5.42E-05 5.62E-05 2.66E-05 6.90E-05 3.71E-05 5.62E-05 4.46E-05 5.91E-05 0.000149775 5.10E-05 4.74E-05 2.75E-05 9.72E-05 0.000159909 3.55E-05 5.95E-05 5.90E-05 8.26E-05 7.53E-05 3.09E-05 6.57E-05 7.16E-05 4.32E-05 0.000146507 0.000121047 6.29E-05 0.000102745 5.33E-05 8.99E-05 5.09E-05 9.61E-05 5.43E-05 5.89E-05 5.26E-05 9.53E-05 3.70E-05 3.00E-05 0.000109324 3.38E-05 7.01E-05 3.63E-05 6.16E-05 6.82E-05 0.000100217 7.86E-05 3.19E-05 4.93E-05 0.00014673 5.76E-05 4.38E-05 0.000183295 7.15E-05 6.15E-05 6.27E-05 6.17E-05 5.22E-05 0.000101593 0.000113204 4.97E-05 7.37E-05 stearic acid 0.000298215 0.000470405 0.000181666 0.000281871 0.000176274 0.000182235 0.000202735 0.000144101 0.000303483 0.000212664 0.000232433 0.000140461 0.000162939 0.000216233 0.000246861 0.000135546 0.000164673 0.000194612 0.000302352 0.000195371 0.000220714 0.000261259 0.000692407 0.000258043 0.000158439 0.00012044 0.00016929 0.000187726 0.00023279 0.000241261 0.000127088 0.00023008 0.000284362 0.000226752 0.000177224 0.000215158 0.00026127 0.000229375 0.000214394 0.000267285 0.000273976 0.000320379 0.000272338 0.000451879 0.000375433 0.00033457 0.000249554 0.000148802 0.000386792 0.000200627 0.000325716 0.00025548 0.000182517 0.000289294 0.000222042 0.000166831 0.000281754 0.000167658 0.000319376 0.000284304 0.000377386 0.000685339 0.000722043 0.000479975 0.000430977 0.000855819 0.00021998 0.000189739 0.000187504 0.000261755 0.00028017 Succinic acid 8.82E-05 0 0.00014736 0.000113282 9.30E-05 9.38E-05 7.08E-05 0.000152926 4.63E-05 9.27E-05 9.91E-05 5.96E-05 8.13E-05 0.000130232 9.22E-05 0.000155341 9.01E-05 9.09E-05 0.000122961 0.000146842 7.65E-05 1.75E-05 0 0.00013647 0.000140772 0.000103202 4.44E-05 0 0.000131799 0 0.000145574 3.81E-05 0.000133603 0.00011751 0.000136858 0.000200959 0.000194689 7.16E-06 0.00018328 0.000126011 0.000154511 0 0.000173208 9.76E-05 0.00012658 0 0.000109889 0.000136704 0 0.000102457 0 0.000219116 0.000103083 0.000160519 7.65E-05 6.65E-05 4.79E-05 5.94E-05 0.000150758 0.000167025 0.000176454 0 0 8.71E-05 0.000148088 0 0.000114891 8.33E-05 0.000162 3.99E-05 4.56E-05 talose 0.000309553 0.000562568 0.000325518 0.000292542 0.000235991 0.000275699 0.000259838 0.000203515 0.000241251 0.000284544 0.000268479 0.000253744 0.000234992 0.000262313 0.000226542 0.000238024 0.000272523 0.000274217 0.000354684 0.000420452 0.000208966 0.000387059 0.000453789 0.000243581 0.000313238 0.000237549 0.000319365 0.00029308 0.00026942 0.000295132 0.000181328 0.000354511 0.00037051 0.000260452 0.000243194 0.000317237 0.000327853 0.000384606 0.000310084 0.000171132 0.000359173 0.000643011 0.000384771 0.000276661 0.000332339 0.000442863 0.000253609 0.000270126 0.000441438 0.00025449 0.000243939 0.000382694 0.000324722 0.000323444 0.000370623 0.00040516 0.000338736 0.000331578 0.000368704 0.000387966 0.000339658 0.000383704 0.000533843 0.000346744 0.000329658 0.000542203 0.000322703 0.000355166 0.00025567 0.000324434 0.000344065 tartronic acid 0.000494929 0.000258846 0.000519709 0.000646099 0.000262627 0.000454579 0.000443586 0.000472196 0.000616991 0.000752191 0.000382384 0.0007881 0.000599751 0.000512044 0.000469429 0.000511589 0.000490807 0.00057961 0.000496103 0.000804118 0.000541785 0.000350616 0.000189196 0.00038176 0.000501994 0.00083823 0.000802482 8.59E-05 0.000443115 9.37E-05 0.000548653 0.000973643 0.000839157 0.000345481 0.000618115 0.000538315 0.000794037 5.85E-05 0.000589032 0.000346314 0.001603343 0.000482933 0.00072704 0.000519376 0.000641207 0.000345032 0.000388676 0.000330763 0.000104393 0.000263368 9.42E-05 0.00081339 0.001052634 0.000462706 0.000878636 0.000844343 0.000449987 0.000946441 0.000344132 0.000415009 0.000483109 0.000204086 0.000265106 0.000611122 0.000537323 0.000452576 0.000509089 0.000479237 0.000454215 0.000354031 0.000648151 threonic acid 0.000183178 0.000178588 0.000100509 0.000117375 9.90E-05 0.000118229 8.55E-05 9.26E-05 0.000143902 9.92E-05 0.000102014 8.31E-05 9.35E-05 0.000100099 0.000103325 8.65E-05 0.000101012 7.44E-05 0.000178012 0.000119943 0.000124352 0.000137386 0.00013978 0.000159813 0.00010578 8.19E-05 9.90E-05 0.000116193 0.000140364 0.000116357 0.000114796 0.000109797 0.000131685 0.000101663 0.000111748 0.000106313 0.000124222 0.000118787 0.000132232 0.000135189 0.000155949 0.000121794 0.000143153 8.27E-05 9.73E-05 0.000133646 0.000103149 0.000102719 0.000171155 8.98E-05 0.000145321 9.22E-05 0.000109339 0.000133956 0.000128029 0.000127075 0.0001867 0.000111069 0.00020405 0.000142 0.000113259 0.000162274 0.000152163 0.000140094 8.31E-05 0.000101491 9.59E-05 0.000103286 0.000119391 0.000152374 0.000168483 trans-4-hydroxy-L-proline 0.000285842 0.000156022 0.000321354 0.000248385 0.000284296 3.75E-05 0.000157799 0.00037991 0 9.84E-05 7.15E-05 0.000115258 0.000428043 0.000159023 7.11E-05 7.93E-05 0.000101188 0.000242034 0.000105907 0.000547423 0.000148441 0.000407198 0.000407032 0.000313266 0.000112564 0.000285709 0.000290683 0.000106386 0.000164309 9.42E-05 5.44E-05 0.000189812 0.000345616 0.000319598 0.000339806 0.000148742 0.000289206 0.000161885 0.000244318 0.000312728 0.000123915 0.000169904 0.000229605 0.000208181 9.89E-05 0.000125853 0.000129377 0.000195247 0.000205911 0.00025994 0.00022269 0.000407063 0.000456263 0.000578941 0.000523208 0.000275274 0.000180733 0.000187354 0.001511728 9.47E-05 0.000467835 0.000608231 0.000353939 0.00013279 0.000175096 0.000133987 0.000217983 0.00030511 0.000674114 0.000213289 0.000277274 triethanolamine 0.000267186 0.000567753 0.000120853 0.000211926 0.000100419 9.47E-05 0.000154663 0.000227964 0.000491429 0.000217352 0.000182904 0.0001172 6.89E-05 0.000153507 0.000243081 0.00014057 0.000159741 0.000110764 0.000369182 0.000376943 7.37E-05 0.000510323 0.000358648 9.48E-05 7.97E-05 7.60E-05 0.000167459 0.000350081 7.29E-05 0.000199301 0.000168071 8.00E-05 0.000166312 0.000231881 3.81E-05 9.73E-05 0.000222997 0.000177161 9.31E-05 6.20E-05 9.32E-05 0.000316273 6.25E-05 0.000109999 0.000244693 0.000357889 7.92E-05 7.67E-05 0.000793568 0.000102775 0.000284177 0.000125766 0.0002277 7.14E-05 0.000101081 7.32E-05 0.000193514 0.000167708 0.000151841 0.000297145 0.000262355 0.000778367 0.000314788 0.00027256 0.000267575 0.000510356 0.000179966 0.000102396 0.000141023 0.000158701 7.53E-05 tyrosine 0.000140127 0.000687746 4.88E-05 5.11E-05 0.000197354 0.000153278 5.38E-05 3.72E-05 0.000217497 0.000272732 3.58E-05 0.000180832 8.49E-05 0.000182837 8.41E-05 6.26E-05 0.000177038 0.000106037 0.000345656 9.02E-05 2.56E-06 5.43E-05 0.000501716 9.22E-05 4.41E-05 0.000127848 0.000377214 0.000199991 5.46E-05 0.000259144 0.000204563 0.000331297 7.65E-05 0.000143398 6.35E-05 0.000166264 0.000156967 0.000148142 9.17E-05 0.000106431 0.000120967 3.53E-05 0.000183111 9.38E-05 0.000110555 0.00085941 1.70E-05 0.000119928 0.000281769 6.63E-05 0.000329082 7.48E-05 5.51E-05 6.55E-05 0.000105799 0.000114952 0.000155458 0.000348973 0.000126958 0.00064214 0.000170345 0.000291137 0.000557064 0.000293797 9.89E-05 4.77E-05 0.000139456 4.70E-05 6.55E-05 0.000105123 0.000101719 urea 2.70E-05 6.60E-05 1.61E-05 1.65E-05 1.57E-05 2.20E-05 1.31E-05 1.48E-05 1.66E-05 7.27E-05 4.15E-05 1.17E-05 1.84E-05 1.10E-05 1.54E-05 1.32E-05 2.26E-05 1.74E-05 1.39E-05 1.80E-05 2.42E-05 2.94E-05 2.59E-05 1.59E-05 2.17E-05 1.22E-05 7.31E-05 4.60E-05 1.26E-05 3.39E-05 3.68E-05 2.39E-05 3.22E-05 2.35E-05 2.22E-05 1.62E-05 1.15E-05 2.56E-05 2.28E-05 7.85E-06 1.80E-05 2.59E-05 1.37E-05 8.20E-06 2.17E-05 3.48E-05 2.52E-05 1.07E-05 3.69E-05 1.37E-05 2.90E-05 1.92E-05 3.40E-05 3.19E-05 4.88E-05 5.04E-05 2.42E-05 3.04E-05 1.99E-05 1.63E-05 1.62E-05 2.05E-05 2.48E-05 1.31E-05 1.02E-05 7.16E-05 3.55E-05 2.07E-05 1.09E-05 2.88E-05 3.38E-05 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Product Ion CAS# 1 monostearin 399.3292 123-94-4 1-Monopalmitin 371.2975 542-44-9 1-stearoyl-rac-glycerol 116.0889 56-41-7 2,3-butanediol 145.1045 4026-18-0 2-Hydroxy-3-methylbutyric acid 131.0885 600-15-7 2-Hydroxybutyric acid 147.0654 617-31-2 2-Hydroxyvaleric acid 361.1681 69-79-4 2-Keto-3-methylvaleric acid 200.1094 4502-00-5 2-Ketoisocaproic acid 73.0467 759-05-7 2-ketoisovaleric acid 129.073 621-61-4 2-Stearoylglycerol 147.0651 300-85-6 3-Hydroxybutyric acid 202.1044 87-51-4 3-indoleacetic acid 70.0649 147-85-3 5-hydroxy-L-tryptophan 131.0887 594-61-6 a-Hydroxyisobutyric acid 198.0581 328-50-7 alpha ketoglutaric acid 217.1071 488-82-4 Arabitol 174.1122 56-87-1 aspartic acid 179.0525 65-85-0 benzoic acid 131.0887 625-08-1 beta-hydroxyisovalerate 229.1617 334-48-5 capric acid 117.036 124-07-2 caprylic acid 73.0468 816-66-0 Cholesterol, TMS derivative 273.097 77-92-9 Citric acid 130.1043 3913-67-5 Creatinine 217.1073 57-48-7 D-Fructose 319.1577 579-36-2 D-glucose 86.0962 443-79-8 DL-isoleucine 233.1019 6915-15-7 D-malic acid 205.169 87-78-5 D-mannitol 217.1068 50-69-1 D-Ribose 217.1068 6968-16-7 D-threitol 73.0465 79-14-1 eicosane 217.107 149-32-6 elaidic acid 174.1127 141-43-5 Erythritol 217.1068 57-48-7 ethanolamine 245.0652 110-17-8 fructose 73.0466 215-955-0 Fumaric acid 333.1371 14982-50-4 Galactitol 217.1076 90-80-2 galacturonic acid 160.0793 528-16-5 gluconic acid lactone 158.0752 110-94-1 Glucose 189.0755 473-81-4 Glucuronic acid 205.1072 56-81-5 Glutaric acid 174.1125 56-40-6 Glyceric acid 144.1198 72-18-4 glycerol 116.0887 70-47-3 glycine 105.0334 495-69-2 hippuric acid 265.0935 68-94-0 hypoxanthine 232.1175 142-73-4 iminodiacetic acid 117.0723 2438-80-4 L-(-)-Fucose 147.0655 79-33-4 L-(+) lactic acid 130.1044 100-61-8 L-alanine 130.0682 72-19-5 L-allothreonine 219.1102 28954-12-3 L-Allo-threonine 160.0785 56-84-8 Lauric acid 117.0364 143-07-7 L-glutamic acid 246.1344 56-86-0 L-glutamine 158.1353 73-32-5 L-Isoleucine 230.1388 51-35-4 L-leucine 72.0807 72-18-4 L-Lysine 86.0962 61-90-5 L-methionine 57.07 112-95-8 L-Phenylalanine 176.0918 63-68-3 L-proline 218.1021 63-91-2 L-pyroglutamic acid 217.1077 608-66-2 L-Serine 156.0842 56-86-0 L-Threonine 202.1046 73-22-3 L-tryptophan 290.1239 0-00-0 L-valine 156.0835 56-85-9 Maltose 218.1021 60-18-4 Mannose 232.118 56-84-8 Methyl Heptadecanoate D33 319.1575 2595-98-4 Myristic acid 77.0551 0 nicotinic acid 117.0366 544-63-8 N-methylalanine 180.0473 59-67-6 N-Methyl-L-Alanine 115.0809 60-27-5 Octadecanol 84.0443 56-86-0 oleic acid 327.3018 112-92-5 oxalic acid 117.0366 112-80-1 palmitic acid 117.0729 513-85-9 palmitoleic acid 313.2564 64519-82-0 p-cresol 117.0366 373-49-9 Phenol 165.0725 95-48-7 Phenylalanine 151.0574 108-95-2 phosphoric acid 120.0806 63-91-2 pimelic acid 299.0711 7664-38-2 pyruvic acid 155.0888 111-16-0 salicylic acid 174.0574 127-17-3 Sarcosine 267.0864 69-72-7 Sinigrin 189.0872 57-13-6 stearic acid 217.1074 534-69-0 Succinic acid 117.0367 57-11-4 talose 147.0654 110-15-6 tartronic acid 116.089 107-97-1 threonic acid 292.1336 7306-96-9 trans-4-hydroxy-L-proline 158.0998 51-35-4 triethanolamine 158.1354 73-32-5 tyrosine 75.0259 60-33-3 urea 147.0655 144-62-7 METABOLITES_END #END