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The invalid types used in the study are limited to seven already present issues.
As a complementary invalid atom type, di-coordinated and di-valent oxygen carrying a negative charge occurs in 0.97% of 85,894 substances.
The top-10 ranked invalid atom types identified in substances deposited by ChemSpider share three types with the top-10 ranked atom types from SCRIPDB and IBM, and three other atom types with the top-10 ranked atom types just from IBM.
01 invalid-sales TYPE DETAIL, LINE + 1. 03 COL 3 VALUE "INVALID RECORD:".
Of the invalid atom types encountered in substances deposited by ChemSpider, 81 of 282 (28.7%) invalid atom types occur in only one substance.
Fig. 11 Statistics of invalid atom types (r = 0) from select data sources.
Fig. 9 Depositor statistics of invalid atom types (r = 0) in PubChem Substance.
Fig. 10 Top-10 most frequent invalid atom types (r = 0) from select data sources.
In total, 40 of the 116 (34.5%) invalid atom types identified in substances deposited by IBM occur in only a single substance.
Data entry may be validated (e.g. allowing only a range of values or preventing floating point numbers from being entered as an integer data type); invalid data entry results in a customized, user-friendly pop-up box, and the problematic field being visually highlighted.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com