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Match spectra in MassBank with Duaer

In Duaer, match MS/MS peaks, an exact mass, or an InChIKey against MassBank. One successful search uses 1 credit.

What you get

MassBank spectra in the Duaer data market uses 1 credit per successful search, including a search with no match.

Peak searches return a cosine score.

To work an unknown feature step by step, see Annotate an unknown feature with Duaer.

Search on the canvas

  1. Open the node creator, pick Duaer Data → MassBank spectra.
  2. Fill Peaks (mz:intensity pairs separated by spaces), Exact mass, or InChIKey.
  3. Optional: Cosine threshold, Mass tolerance (Da), Ion Mode.
  4. Limit defaults to 10, max 20. Execute.

A successful search uses 1 credit. Empty input or a failed source uses 0.

Call the API

  • GET https://api.duaer.com/v1/data/massbank?...
  • Authorization: Bearer <Duaer key>

The call skill below matches Copy skill.

Call skill

Same text as Copy skill.

---
name: duaer-massbank
description: >-
  Match MS/MS peaks, an exact mass, or an InChIKey against MassBank spectra through Duaer.
  One successful search uses 1 Duaer credit.
---

# Duaer MassBank spectra

Match an MS/MS spectrum against the MassBank Europe reference library through Duaer with a Duaer key.

## Call

`GET https://api.duaer.com/v1/data/massbank?peaks=59.0138:715%2089.0251:999&ionMode=NEGATIVE&limit=10`

Header: `Authorization: Bearer <Duaer key>`

Use an account key or a model API key.

Get a Duaer key: https://skills.duaer.com/keys.md

Provide `peaks`, `mass`, or `inchikey` (used in that order).

- `peaks` — MS/MS peaks as `mz:intensity` pairs separated by spaces. One `mz intensity` pair per line also works.
- `threshold` — optional. Minimum cosine similarity for `peaks`, from 0 to 1. Default 0.7.
- `mass` — neutral monoisotopic mass, such as 180.0634.
- `tolerance` — optional. Mass tolerance in Da for `mass`. Default 0.01.
- `inchikey` — reference records for one compound, such as a https://skills.duaer.com/mass-candidates.md result.
- `ionMode` — optional. `POSITIVE` or `NEGATIVE`.
- `limit` — optional. From 1 to 20. Default 10.

## Result

Each item has `source`, `title`, `url`, `summary`, `accession`, `compound`, `formula`, `mass`, `inchikey`, `ionMode`, `instrument`, and `score` (cosine, peak searches only).
To work an unannotated feature step by step, follow https://skills.duaer.com/metabolic-dark-matter.md.

## Credits

One successful search uses 1 credit, including a search that finds no match.
Empty input, a failed source, or no remaining credits uses 0.
No remaining credits returns 402 and does not search.
A missing key returns 401.

Questions

How many credits does a MassBank spectra search use in Duaer?

One successful search uses 1 credit, including a search with no match. Empty input or a failed source uses 0.

In this section

Get started

Annotate an unknown feature with Duaer

In Duaer, work an MS feature that no library identified: library match, mass candidates, reference spectra, and MASST, one Duaer Data call per step.

Get started

Find MoNA reference spectra with Duaer

In Duaer, find reference MS/MS spectra in MoNA by InChIKey or compound name. One successful search uses 1 credit.

Get started

List mass candidates in Duaer

In Duaer, list PubChem compounds that fit an observed m/z and adduct. One successful search uses 1 credit.