Both the theoretical and the observed monoisotopic mass are in the published dataset, so the ppm figure can be re-derived rather than trusted. That is the intent of publishing both.
schema_v2
Dataset schema versioning and backward compatibility.
Section 1
Contribution
Comments technically on records submitted by others. Annotations are signed and are not moderated for agreement.
Records submitted
0
n=0
Annotations
128
n=128
Median purity submitted
suppressed
n=0
n<3 — see individual records
Suppliers covered
0
n=0
This handle has submitted no records. Annotators comment on other people's submissions and are not required to submit.
Section 2
Annotations
Signed technical comments on records. The index does not moderate annotations for agreement with its own arithmetic, and several of these disagree with it. Where a handle has made the same point on several records, one instance is shown and the rest are reachable from the records themselves.
The dataset stores signed ppm error, so the direction survives into the CSV. Anyone aggregating absolute values should take the modulus explicitly rather than relying on the field.
All four balance components are separate fields in the published dataset, so the closure can be re-derived from the CSV rather than taken on trust. That is the intent.
Following. Will comment if a second record turns up.
The dataset records the declared purity exactly as printed, including its precision. Anyone testing digit preference over the CSV is testing the certificates rather than the index's handling of them.
Fair.
Showing 6 distinct comments of 128 annotations by this handle.