Fig. 6

Comparison of annotation results between rMSIfragment and METASPACE A Bulk comparison using 12 datasets publicly available in METASPACE. The horizontal axis shows the percentage of METASPACE annotations that are matched by rMSIfragment. The vertical axis indicates the percentage of METASPACE annotations that are overlapped with at least one in-source fragment annotated by rMSIfragment. The standard FDR threshold of 0.2 was used for METASPACE annotations. rMSIfragment annotations without any threshold (red) and retaining the top 5 annotations per MS feature (blue). B Example comparison for a human lung biopsy (Dataset M5) where m/z 887.57 is annotated by both tools as PI 38:3 (M + H) (C47H85O13P). In the same dataset, rMSIfragment also finds 3 adducts and 3 in-source fragments with high spatial correlation to the parental ion. Two of these in-source fragments are overlapped with 2 METASPACE annotations ([PA 40:5 M-H]⁻, [PS 40:5 M-H]⁻)