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Cross-Platform and Graphical Software Tool for Adaptive LC/MS and GC/MS Metabolomics Data Preprocessing

Award Number: U01CA235507
ORGANIZATION: NATIONAL CANCER INSTITUTE
OPDIV: NIH
AWARD CLASS: COOPERATIVE AGREEMENT
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 09/19/2018
PERIOD OF PERFORMANCE END DATE: 08/31/2024

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Cross-Platform and Graphical Software Tool for Adaptive LC/MS and GC/MS Metabolomics Data Preprocessing - Project Summary / Abstract Data preprocessing is critical for the success of any MS-based untargeted metabolomics study, as it is the first informatics step for making sense of the data. Despite the enormous contributions that existing software tools have made to metabolomics, errors in compound identification and relative quantitation are still plaguing the field. This issue is becoming more serious as the sensitivity of LC/MS and GC/MS platforms is constantly increasing. Preprocessing involves peak detection, peak grouping and annotation for LC/MS or spectral deconvolution for GC/MS data, and peak alignment. Existing software tools invariably yield an immense number of false positive and false negative peaks, produce inaccurate peak groups, mis-align detected peaks, and extract inaccurate information of relative metabolite quantitation. These errors can translate downstream into spurious or missing compound identifications and cause misleading interpretations of the metabolome. Furthermore, users need to specify a large number of parameters for existing software tools to work. Unfortunately, general users usually do not understand how to optimize these parameters, and maximizing one aspect (e.g., sensitivity) often has deleterious effects on another (e.g., specificity). We will address these challenges by developing more accurate algorithms for improving the rigor and reproducibility of data preprocessing. The proposed algorithms will be implemented in Java and integrated with the widely-used MZmine 2, making the software cross-platform and user-friendly with rich visualization capabilities. In addition, the implementation will be optimized for memory efficiency and computing speed allowing large-scale data preprocessing. Extensive testing of the software will be conducted in close collaborations with metabolomics core facilities and users around the world.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2025 ( Subtotal = -$79,447 )
2025	2021	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	000	4	2/5/2025	NON-COMPETING CONTINUATION	-$79,447
														Subtotal = -$79,447

Issue Date FY: 2023 ( Subtotal = $0 )
2023	2021	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	000	4	9/14/2023	NON-COMPETING CONTINUATION	$0
														Subtotal = $0

Issue Date FY: 2022 ( Subtotal = $0 )
2022	2021	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	000	4	7/28/2022	NON-COMPETING CONTINUATION	$0
														Subtotal = $0

Issue Date FY: 2021 ( Subtotal = $324,528 )
2021	2021	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	002	4	8/19/2021	NON-COMPETING CONTINUATION	$324,528
2021	2020	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	001	3	12/2/2020	NON-COMPETING CONTINUATION	$0
2021	2020	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	000	3	10/20/2020	SUPPLEMENT FOR EXPANSION	$0
														Subtotal = $324,528

Issue Date FY: 2020 ( Subtotal = $910,699 )
2020	2020	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	002	3	9/2/2020	NON-COMPETING CONTINUATION	-$571,723
2020	2020	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	003	3	9/2/2020	SUPPLEMENT FOR EXPANSION	$571,723
2020	2020	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	001	3	8/31/2020	NON-COMPETING CONTINUATION	$571,723
2020	2020	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	000	3	8/10/2020	NON-COMPETING CONTINUATION	$338,976
														Subtotal = $910,699

Issue Date FY: 2019 ( Subtotal = $560,045 )
2019	2019	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Trans-NIH Research Support	002	2	9/17/2019	SUPPLEMENT FOR EXPANSION	$0
2019	2019	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	000	2	8/30/2019	NON-COMPETING CONTINUATION	$340,786
2019	2019	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Trans-NIH Research Support	001	2	9/12/2019	SUPPLEMENT FOR EXPANSION	$219,259
														Subtotal = $560,045

Issue Date FY: 2018 ( Subtotal = $347,796 )
2018	2018	UNIVERSITY OF NORTH CAROLINA AT CHARLOTTE, THE	9201 UNIVERSITY CITY BLVD	CHARLOTTE	NC	28223	MECKLENBURG	USA	Cancer Cause and Prevention Research	000	1	9/19/2018	NEW	$347,796
														Subtotal = $347,796

Grand Total All Awards = $2,063,621

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Cross-Platform and Graphical Software Tool for Adaptive LC/MS and GC/MS Metabolomics Data Preprocessing

Award Number: U01CA235507

ORGANIZATION: NATIONAL CANCER INSTITUTE

OPDIV: NIH

AWARD CLASS: COOPERATIVE AGREEMENT

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 09/19/2018

PERIOD OF PERFORMANCE END DATE: 08/31/2024

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