Summary of Study ST000825

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR000587. The data can be accessed directly via it's Project DOI: 10.21228/M8SQ3D This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

Study ID	ST000825
Study Title	CHEAR Christiani Biocrates
Study Summary	Human cord blood serum samples (200) were provided by David Christiani. The 200 study samples, total pool samples, and external CHEAR Plasma Reference Material samples were prepared and analyzed using the Biocrates AbsoluteIDQ p180 Kit.
Institute	RTI International
Department	ACP
Laboratory	RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core (UARC)
Last Name	Fennell
First Name	Timothy
Address	3040 E Cornwallis Rd, Durham, North Carolina, 27709, USA
Email	fennell@rti.org
Phone	919-485-2781
Submit Date	2017-07-18
Total Subjects	200
Study Comments	CHEAR Plasma Reference Material samples were aliquots of sub-aliquots that came from parent aliquots that were made from original stock.
Raw Data Available	Yes
Raw Data File Type(s)	wiff
Chear Study	Yes
Analysis Type Detail	LC-MS
Release Date	2019-09-23
Release Version	1

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Project:

Project ID:	PR000587
Project DOI:	doi: 10.21228/M8SQ3D
Project Title:	CHEAR Christiani Biocrates
Project Summary:	Human cord blood serum samples (200) were provided by David Christiani. The 200 study samples, total pool samples, and external CHEAR Plasma Reference Material samples were prepared and analyzed using the Biocrates AbsoluteIDQ p180 Kit.
Institute:	RTI International
Department:	ACP
Laboratory:	RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core (UARC)
Last Name:	Fennell
First Name:	Timothy
Address:	3040 E Cornwallis Rd, Durham, North Carolina, 27709, USA
Email:	fennell@rti.org
Phone:	919-485-2781

Subject:

Subject ID:	SU000851
Subject Type:	Human
Subject Species:	Homo sapiens
Taxonomy ID:	9606
Species Group:	Mammals

Factors:

Subject type: Human; Subject species: Homo sapiens (Factor headings shown in green)

mb_sample_id	local_sample_id	sample data
SA045879	C-S58F8-S-02	data
SA045880	p180 QC2_03_plate1702	data
SA045881	p180 QC2_02_plate1702	data
SA045882	Biocrates Total Pool 15	data
SA045883	C-SB7K0-S-02	data
SA045884	C-N8KQ4-S-02	data
SA045885	C-NL6M0-S-02	data
SA045886	p180 QC2_01_plate1702	data
SA045887	p180 Cal6_plate1702	data
SA045888	p180 Cal2_plate1702	data
SA045889	p180 Cal1_plate1702	data
SA045890	PBS_03_plate1702	data
SA045891	p180 Cal3_plate1702	data
SA045892	p180 Cal4_plate1702	data
SA045893	C-U9LA9-S-02	data
SA045894	p180 Cal5_plate1702	data
SA045895	p180 Cal7_plate1702	data
SA045896	CHEAR Reference Plasma 15	data
SA045897	C-QCPY4-S-02	data
SA045898	C-J2DF2-S-02	data
SA045899	C-MFXB4-S-02	data
SA045900	CHEAR Reference Plasma 16	data
SA045901	C-XUPK8-S-02	data
SA045902	C-S6ZN4-S-02	data
SA045903	C-KNVW4-S-02	data
SA045904	C-NXNQ0-S-02	data
SA045905	C-GXF72-S-02	data
SA045906	C-Y5941-S-02	data
SA045907	C-W9RY8-S-02	data
SA045908	PBS_02_plate1702	data
SA045909	C-XDYH3-S-02	data
SA045910	C-XJJ07-S-02	data
SA045911	Biocrates Total Pool 16	data
SA045912	C-KBHQ8-S-02	data
SA045913	C-NTCH0-S-02	data
SA045914	PBS_01_plate1702	data
SA045915	C-SNM00-S-02	data
SA045916	C-M4GD6-S-02	data
SA045917	C-SD2X1-S-02	data
SA045918	C-QP2F7-S-02	data
SA045919	C-JPU80-S-02	data
SA045920	C-QS0G0-S-02	data
SA045921	Biocrates Total Pool 13	data
SA045922	CHEAR Reference Plasma 12	data
SA045923	C-HKPH3-S-02	data
SA045924	Biocrates Total Pool 12	data
SA045925	C-X1ZY6-S-02	data
SA045926	C-KCXU1-S-02	data
SA045927	C-KYRT0-S-02	data
SA045928	C-H78F5-S-02	data
SA045929	C-WH892-S-02	data
SA045930	C-URD82-S-02	data
SA045931	C-PURL2-S-02	data
SA045932	C-UY789-S-02	data
SA045933	C-PU1K7-S-02	data
SA045934	C-N3BN0-S-02	data
SA045935	Biocrates Total Pool 14	data
SA045936	C-Z9M00-S-02	data
SA045937	C-H4KC0-S-02	data
SA045938	CHEAR Reference Plasma 14	data
SA045939	C-QJ3B8-S-02	data
SA045940	C-KHU38-S-02	data
SA045941	C-YF3W3-S-02	data
SA045942	C-XC0R5-S-02	data
SA045943	C-W74S5-S-02	data
SA045944	CHEAR Reference Plasma 13	data
SA045945	C-LSVC6-S-02	data
SA045946	C-L09R9-S-02	data
SA045947	C-UK244-S-02	data
SA045948	C-GY7T1-S-02	data
SA045949	C-YT9Y1-S-02	data
SA045950	C-JG1G3-S-02	data
SA045951	C-K2CP0-S-02	data
SA045952	C-VBBW0-S-02	data
SA045953	C-HHLS9-S-02	data
SA045954	Biocrates Total Pool 21	data
SA045955	C-HZ9K6-S-02	data
SA045956	C-JY095-S-02	data
SA045957	C-TKCG6-S-02	data
SA045958	CHEAR Reference Plasma 20	data
SA045959	C-KDJS6-S-02	data
SA045960	Biocrates Total Pool 20	data
SA045961	C-K39B9-S-02	data
SA045962	C-HHEB4-S-02	data
SA045963	C-VVU44-S-02	data
SA045964	C-YF9D8-S-02	data
SA045965	C-HH3D7-S-02	data
SA045966	C-Y7GG1-S-02	data
SA045967	C-QAQF9-S-02	data
SA045968	p180 Cal6_plate1703	data
SA045969	p180 Cal5_plate1703	data
SA045970	p180 Cal4_plate1703	data
SA045971	p180 Cal7_plate1703	data
SA045972	p180 QC2_01_plate1703	data
SA045973	p180 QC2_03_plate1703	data
SA045974	p180 QC2_02_plate1703	data
SA045975	p180 Cal3_plate1703	data
SA045976	p180 Cal2_plate1703	data
SA045977	CHEAR Reference Plasma 21	data
SA045978	C-Z9QK7-S-02	data

Showing page 1 of 3 Results: 1 2 3 Next Showing results 1 to 100 of 281

Collection:

Collection ID:	CO000845
Collection Summary:	All samples stored at -80°C.
Sample Type:	Serum (human), Plasma (human)
Storage Conditions:	-80°C

Treatment:

Treatment ID:	TR000865
Treatment Summary:	N/A

Sample Preparation:

Sampleprep ID:	SP000858
Sampleprep Summary:	Sample Preparation Prior to Biocrates p180 Kit Plate Analysis: External CHEAR Reference Material- Plasma: Parent and Sub-Aliquots: The CHEAR PlasmaRef_20160726 (500 mL) was removed from -80°C storage and thawed by storing it at 4°C overnight. The following day, the thawed plasma was inspected to ensure there was no ice remaining and the bulk plasma was then mixed in the 4°C room by repeatedly inverting the container. Parent Aliquots were quickly prepared in the 4°C room using the Drummond pipet aid and serological pipet. 40 mL plasma aliquots were transferred to 50 mL tubes in 4°C room and capped immediately and placed on ice. If needed, the bulk plasma was mixed in between aliquots. The parent aliquots were labeled appropriately. Sub-Aliquots were prepared on ice at the bench. The parent aliquots were mixed by inverting the tube thoroughly before and in between aliquots as needed. 1 mL plasma aliquots were transferred to cryovials and capped immediately and stored on ice until sample splitting was competed. The sub aliquots were labeled appropriately. Sub-aliquots were stored at -80°C. Plasma Aliquots for Biocrates platform: The sub-aliquot of CHEAR PlasmaRef_20160726 PP_A_08 was used to prepare aliquots for the Biocrates platform. PP_A_08 was thawed on ice for 30 – 60 min and vortexed briefly on a vortexer, followed by centrifugation at 4°C for 2 minutes at 16,000 rcf. A total of 21 aliquots of 22 µL volumes were prepared as external pool samples for the Biocrates analysis from PP_A_08. These external pool samples were named CHEAR Reference Plasma 1 through 21. Aliquots were stored at -80°C until analysis. CHEAR Christiani Human Cord Blood Serum Samples: Each received sample was transferred from its straw to a new, pre-labeled Lo-bind tube. A volume of 5 µL was transferred from each sample to a new, pre-labeled 7-mL tube to create the total pool sample. The total pool underwent vortex mixing before creating 21 aliquots of 22 µL volumes that were to be used as total pool samples. These total pool samples were named Biocrates Total Pool 1 through 21. Aliquots were stored at -80°C until analysis. Sample preparation for Biocrates Plate: CHEAR Christiani samples, CHEAR Plasma Reference Material external pool samples and Christiani total pool samples were thawed on ice for 30–60 min and placed on ice in the analysis order for sample loading on the p180 Biocrates plate. Biocrates Plate Preparation: A total of three Biocrates plates (1701, 1702, and 1703) were used to accommodate all samples and were prepared following the procedure of AbsoluteIDQ™ p180 Kit. For each plate, the isotope labeled internal standard mix was added to 95 of the 96 wells. The zero sample, QC standards and calibration standards were added to their corresponding wells. A volume of 20 µL of each sample was then added to the appropriate well and dried for 30 minutes under nitrogen flow. All samples were derivatized by adding a 5% solution of phenylisothiocyanate (PITC) in ethanol/pyridine/water (1:1:1, v/v/v) through incubation for 20 min at room temperature and then drying under nitrogen flow. An extraction solvent (5 mM ammonium acetate in methanol) was added to all the wells. After shaking and centrifugation through a filter membrane on this plate, 150 µL solution was transferred to a new, 96-well plate and diluted with 150 µL of HPLC grade water for LC-MS analysis to measure amino acids and biogenic amines. The remaining solution in the original plate was diluted with 400 µL of flow injection analysis (FIA) running solvent for FIA-MS analysis to measure lipids, acylcarnitines, and hexose. The Multiple Reaction Monitoring (MRM) mode was used for both LC-MS and FIA-MS analyses.

Sampleprep ID:

SP000858

Sampleprep Summary:

Sample Preparation Prior to Biocrates p180 Kit Plate Analysis: External CHEAR Reference Material- Plasma: Parent and Sub-Aliquots: The CHEAR PlasmaRef_20160726 (500 mL) was removed from -80°C storage and thawed by storing it at 4°C overnight. The following day, the thawed plasma was inspected to ensure there was no ice remaining and the bulk plasma was then mixed in the 4°C room by repeatedly inverting the container. Parent Aliquots were quickly prepared in the 4°C room using the Drummond pipet aid and serological pipet. 40 mL plasma aliquots were transferred to 50 mL tubes in 4°C room and capped immediately and placed on ice. If needed, the bulk plasma was mixed in between aliquots. The parent aliquots were labeled appropriately. Sub-Aliquots were prepared on ice at the bench. The parent aliquots were mixed by inverting the tube thoroughly before and in between aliquots as needed. 1 mL plasma aliquots were transferred to cryovials and capped immediately and stored on ice until sample splitting was competed. The sub aliquots were labeled appropriately. Sub-aliquots were stored at -80°C. Plasma Aliquots for Biocrates platform: The sub-aliquot of CHEAR PlasmaRef_20160726 PP_A_08 was used to prepare aliquots for the Biocrates platform. PP_A_08 was thawed on ice for 30 – 60 min and vortexed briefly on a vortexer, followed by centrifugation at 4°C for 2 minutes at 16,000 rcf. A total of 21 aliquots of 22 µL volumes were prepared as external pool samples for the Biocrates analysis from PP_A_08. These external pool samples were named CHEAR Reference Plasma 1 through 21. Aliquots were stored at -80°C until analysis. CHEAR Christiani Human Cord Blood Serum Samples: Each received sample was transferred from its straw to a new, pre-labeled Lo-bind tube. A volume of 5 µL was transferred from each sample to a new, pre-labeled 7-mL tube to create the total pool sample. The total pool underwent vortex mixing before creating 21 aliquots of 22 µL volumes that were to be used as total pool samples. These total pool samples were named Biocrates Total Pool 1 through 21. Aliquots were stored at -80°C until analysis. Sample preparation for Biocrates Plate: CHEAR Christiani samples, CHEAR Plasma Reference Material external pool samples and Christiani total pool samples were thawed on ice for 30–60 min and placed on ice in the analysis order for sample loading on the p180 Biocrates plate. Biocrates Plate Preparation: A total of three Biocrates plates (1701, 1702, and 1703) were used to accommodate all samples and were prepared following the procedure of AbsoluteIDQ™ p180 Kit. For each plate, the isotope labeled internal standard mix was added to 95 of the 96 wells. The zero sample, QC standards and calibration standards were added to their corresponding wells. A volume of 20 µL of each sample was then added to the appropriate well and dried for 30 minutes under nitrogen flow. All samples were derivatized by adding a 5% solution of phenylisothiocyanate (PITC) in ethanol/pyridine/water (1:1:1, v/v/v) through incubation for 20 min at room temperature and then drying under nitrogen flow. An extraction solvent (5 mM ammonium acetate in methanol) was added to all the wells. After shaking and centrifugation through a filter membrane on this plate, 150 µL solution was transferred to a new, 96-well plate and diluted with 150 µL of HPLC grade water for LC-MS analysis to measure amino acids and biogenic amines. The remaining solution in the original plate was diluted with 400 µL of flow injection analysis (FIA) running solvent for FIA-MS analysis to measure lipids, acylcarnitines, and hexose. The Multiple Reaction Monitoring (MRM) mode was used for both LC-MS and FIA-MS analyses.

Combined analysis:

Analysis ID	AN001311	AN001312	AN001313
Analysis type	MS	MS	MS
Chromatography type	Reversed phase	Isocratic	Isocratic
Chromatography system	Agilent 1100	Agilent 1100	Agilent 1100
Column	Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um)	no column	no column
MS Type	ESI	ESI	ESI
MS instrument type	Triple quadrupole	Triple quadrupole	Triple quadrupole
MS instrument name	ABI Sciex 4000 QTrap	ABI Sciex 4000 QTrap	ABI Sciex 4000 QTrap
Ion Mode	POSITIVE	POSITIVE	NEGATIVE
Units	uM	uM	uM

Chromatography:

Chromatography ID:	CH000918
Chromatography Summary:	Reverse Phase Gradient separation
Instrument Name:	Agilent 1100
Column Name:	Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um)
Column Pressure:	30-120 bar
Column Temperature:	50°C
Flow Rate:	0.5 mL/min
Sample Injection:	10 µL
Target Sample Temperature:	10 °C
Sample Loop Size:	100 µL
Randomization Order:	Yes
Chromatography Type:	Reversed phase

Chromatography ID:	CH000919
Chromatography Summary:	FIA analysis
Instrument Name:	Agilent 1100
Column Name:	no column
Sample Injection:	20 µL
Target Sample Temperature:	10 °C
Sample Loop Size:	100 µL
Randomization Order:	Yes
Chromatography Type:	Isocratic

MS:

MS ID:	MS001204
Analysis ID:	AN001311
Instrument Name:	ABI Sciex 4000 QTrap
Instrument Type:	Triple quadrupole
MS Type:	ESI
Ion Mode:	POSITIVE
Collision Gas:	Medium
Ion Source Temperature:	500°C
Ion Spray Voltage:	5500

MS ID:	MS001205
Analysis ID:	AN001312
Instrument Name:	ABI Sciex 4000 QTrap
Instrument Type:	Triple quadrupole
MS Type:	ESI
Ion Mode:	POSITIVE
Collision Gas:	Medium
Ion Spray Voltage:	5500

MS ID:	MS001206
Analysis ID:	AN001313
Instrument Name:	ABI Sciex 4000 QTrap
Instrument Type:	Triple quadrupole
MS Type:	ESI
Ion Mode:	NEGATIVE
Collision Gas:	Medium
Ion Spray Voltage:	-4500