The summary was prepared using the NIST Mass Spectral Search Program manual
v.2.4 (2020).
An msp-file can contain as many spectra as wanted.
Each spectrum must start with the "Name" field. There must be
something in this field.
The "Num Peaks" field is also required. It must contain the number
of mass/intensity pairs.
Some optional fields (e.g. "Comments", "Formula", "MW") can be
between the "Name" and "Num Peaks" fields.
When a spectrum is exported from the NIST library it also
contains the "NIST#" and "DB#" fields. The "NIST#" field is on the same
line as the "CAS#" field and separated by a semicolon.
Each field should be on a separate line (the "NIST#" field is an
exception from this rule)
The mass/intensity list begins on the line following the "Num
Peaks" field. The peaks need not be normalized, and the masses need not
be ordered. The exact spacing and delimiters used for the mass/intensity
pairs are unimportant. The following characters are accepted as
delimiters: 'space
', 'tab
', ',
', ';
',
':
'. Parentheses, square brackets and curly braces ('(
',
'(
', '[
', ']
', '{
', and '}
') are
also allowed.
The "Name" field can be up to 511 characters.
The "Comments" field can be up to 1023 characters.
The "Formula" field can be up to 23 characters.
The "Synon" field may be repeated.