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Topic Title: [ELN] ELN v13.1とv13.5.1を比べた場合、同じ構造式の分子量が異なる
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Created On: 6/24/2015 2:01 AM
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 6/24/2015 2:01 AM
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eva li

Posts: 50
Joined: 3/20/2011

例:「MF:C37H30FN5O3」ELN v13.1で分子量は611.664ですが、v13.5.1の場合は、611.677に代わっています。

原因:
CS Isotopes Table.txt内の周期表の値が、以下の公開データによって校正されています。
参照情報についてはCS Isotopes Table.txtの冒頭部分に記載されています。
(ELNサーバー上の CS Isotopes Table.txtはC:\Users\Administrator\AppData\Roaming\CambridgeSoft\ChemOffice2014\ChemDrawConst\ChemDraw Itemsにあります。)

============================================
ELN v13.1.2 CS Isotopes Table.txt:

# Average Mass values from:
# ATOMIC WEIGHTS OF THE ELEMENTS 2007.
# IUPAC Commission on Atomic Weights and Isotopic Abundances.
# Pure Appl. Chem., 75, 1107-1122 (2003).
# http://www.chem.qmw.ac.uk/iupac/AtWt/
# The table is based on the 2005 table at Pure Appl. Chem., 78, 2051-2066 (2006) with 2007 changes to the values for lutetium, molybdenum, nickel, ytterbium and zinc.
# See Press relase for details. Mass number of the longest-lived isotope of hassium from Phys. Rev. Lett., 97 242501 (2006)

============================================
ELN v13.5.1 CS Isotopes Table.txt:

Average Mass values from:
# ATOMIC WEIGHTS OF THE ELEMENTS 2009.
# IUPAC Commission on Atomic Weights and Isotopic Abundances.
# Pure Appl. Chem., 83, 359-396 (2011).
# http://www.chem.qmw.ac.uk/iupac/AtWt/
# The table is based on the 2005 table at Pure Appl. Chem., 78, 2051-2066 (2006) with 2007 changes to the values for lutetium, molybdenum, nickel, ytterbium and zinc.
# See Press relase for details. Mass number of the longest-lived isotope of hassium from Phys. Rev. Lett., 97 242501 (2006).
# Further 2009 changes to the values for hydrogen, lithium, boron, carbon, nitrogen, oxygen, silicon, sulfur, chlorine, germanium, and thallium.
# Values for hydrogen, lithium, boron, carbon, nitrogen, oxygen, silicon, sulfur, chlorine, and thallium use "Conventional atomic weights 2009" as reported in Table 6 of the (2011) reference above.
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