The first row of the upload Excel/cvs file contains keywords, wh= ich can be automatically recognized during the upload as well as names of P= roperties, names of Conditions and their units.
Two mode are available for upload off data. In the first mode, s= cientific format, data properties to be uploaded are specified as = column names. In principle, multiple properties can be allowed to be upload= ed 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 col= umn is property, condition or are value for them.
The following main KEYWORDS are available for s= cientific format (see example here):=
MOLECULE (SMILE, SMILES, SDF) is used =
to upload molecule in one of supported formats
ARTICLEID (ARTICLE) indica= tes articles stored in OCHEM. Names of articles should start with letter &q= uot;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 artic= le, e.g. mol1, M1, cmpA, 13a, 29b N.B.! Do not in= troduce 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 OC= HEM.
COMMENT (COMMENTS) any additional information about the= record
N.B:! Properties and conditions are automatically recog= nized by their names
Additional keywords:
MOLECULEID will upload molecule based on its if in OCHE=
M.
EXTERNALID some id in recognized database, e.g. in PubC= hem, ChEMBL, etc.
MIXTURE will allow to upload MIXTURES. See more details in the MIXTURES section.
PREDICATE by default it is equal "=3D", but a= lso >, <. OCHEM also supports ~, ~=3D, >=3D, >>, <&= lt;, =3D< - but they are converted to one of three main ones =
ACCURACY provides +- intervals of values
INTERVAL (MAX_VALUE) are used to introduce the larger v= alue of the interval values, e.g. 20.1 =E2=80=93 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.&nbs= p;
PAGE, TABLE, LINE could be used to indicate the e= xact place of the value and record in the article
The following three keywords are additionally available for tech= nical format (see example here):
PROPERTY specifies that the given cell is the pro= perty
CONDITION specifies that the given cell is the conditio= n
VALUE specifies that the given value is the value for t= he preceeding property or condition
All other previously described KEYWORDS indicated above can be also used= to specify meaning of the cells in technical format.