The first row of the upload Excel/cvs file contains keywords, which can be automatically recognized during the upload as well as names of Properties, names of Conditions and their units.
Two mode are available for upload off data. In the first mode, scientific format, data properties to be uploaded are specified as column names. In principle, multiple properties can be allowed to be uploaded in several columns. However, for simplicity we always suggest to upload only one property in one time. The technical format is similar to scientific, but it allows to specify property and conditions directly in each row. Thus, it has generic names to indicate that given column is property, condition or are value for them.
The following main KEYWORDS are available for scientific format (see example here):
MOLECULE (SMILE, SMILES, SDF) is used to upload molecule in one of supported formats
ARTICLEID (ARTICLE) indicates articles stored in OCHEM. Names of articles should start with letter "A". The data will be uploaded to the respective article.
NAME indicates name of the molecule. Several names can be separated with semi-columns ";" or can be provided in separate columns
CASRN (CAS) Chemical Abstract Service number
N indicates abbreviation used for molecule in the article, e.g. mol1, M1, cmpA, 13a, 29b N.B.! Do not introduce abbreviations as NAME.
UNIT indicates unit of the property or condition
PUBMEDID Articles can be uploaded to OCHEM using RIS format or PubMed id. It can also indicates the respective id in PubMed. The article will be automatically fetched from PubMed if not present in OCHEM.
COMMENT (COMMENTS) any additional information about the record
N.B:! Properties and conditions are automatically recognized by their names
Additional keywords:
MOLECULEID will upload molecule based on its if in OCHEM.
EXTERNALID some id in recognized database, e.g. in PubChem, ChEMBL, etc.
MIXTURE will allow to upload MIXTURES. See more details in the MIXTURES section.
PREDICATE by default it is equal "=", but also >, <. OCHEM also supports ~, ~=, >=, >>, <<, =< - but they are converted to one of three main ones
ACCURACY provides +- intervals of values
INTERVAL (MAX_VALUE) are used to introduce the larger value of the interval values, e.g. 20.1 – 20.3, which are typical for some properties, such as melting point. Notice, that intervals and predicates can be also indicated as part of value to upload.
PAGE, TABLE, LINE could be used to indicate the exact place of the value and record in the article
The following three keywords are additionally available for technical format (see example here):
PROPERTY specifies that the given cell is the property
CONDITION specifies that the given cell is the condition
VALUE specifies that the given value is the value for the preceeding property or condition
All other previously described KEYWORDS indicated above can be also used to specify meaning of the cells in technical format.