glyanno vs TimescaleDB

glyanno resolves mass spectrometry observations into glycan compositions and structures, converting between m/z, composition and structure, filling in missing detail on partial structures, and mapping results to GlyTouCan accessions. The newest release adds de novo reconstruction of topological N-glycans, falling back to the topological database only when reconstruction is not possible. Batch performance was reworked at the same time, with vector inputs reusing prepared databases and direct lookups instead of repeating setup per element.

The consistent theme is making ambiguous results honest and predictable. return_best moved from returning a shortened tibble to a vector aligned with the input, with NA for unmatched glycans; matching concrete compositions against a generic database now errors instead of silently returning nothing; zero-length database arguments are rejected. Alongside that, functions belonging elsewhere have been pushed down into glyrepr rather than duplicated, which is the same boundary discipline visible across this cohort. Version churn is largely driven by upstream: two of the last six entries exist to absorb breaking changes in glyrepr.

De novo reconstruction currently covers topological N-glycans only, so extending it to other structure levels or to O-glycans is the natural next step. The performance work suggests batch annotation of full experiments is now the primary use being optimised for.