. Author manuscript; available in PMC: 2022 Apr 23.

Published in final edited form as: J Nat Prod. 2021 Mar 22;84(4):1044–1055. doi: 10.1021/acs.jnatprod.0c01076

Table 1.

Overview of 2D NMR Metabolomics and Dereplication Utilities

	MetaboMiner²²	COLMAR¹⁶	SMART 2.0²⁰	DEREP-NP¹⁵	MADByTE
Analysis Type	Targeted	Targeted	Targeted	Targeted	Untargeted
Designed for Mixtures	✓	✓	✘	✘	✓
Reference Database	Required	Required	Required	Required	Optional
Metabolite Type	1°	1°	2°	2°	2°
Sample Type	Biofluids	Biofluids	Single Compounds	Single Compounds	Complex Mixtures
Batch Comparison	✘	✘	✘	✘	✓
Bioactivity Integration	✘	✘	✘	✘	✓
Multiple Data Integration	✘	✓	✘	✓	✓
Required Solvent System	Buffered D₂O	Buffered D₂O/CDCl₃	Various	Various	Various