cml23.xsd

化学图形处理软件

                <xsd:enumeration value="Cu"/>
                <xsd:enumeration value="Db"/>
                <xsd:enumeration value="Dy"/>
                <xsd:enumeration value="Er"/>
                <xsd:enumeration value="Es"/>
                <xsd:enumeration value="Eu"/>
                <xsd:enumeration value="F"/>
                <xsd:enumeration value="Fe"/>
                <xsd:enumeration value="Fm"/>
                <xsd:enumeration value="Fr"/>
                <xsd:enumeration value="Ga"/>
                <xsd:enumeration value="Gd"/>
                <xsd:enumeration value="Ge"/>
                <xsd:enumeration value="H">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">Any isotope of hydrogen.</h:div>
                            <h:div class="description">
                                <h:p>There are no special element symbols for D and T which should use the <h:tt>isotope</h:tt> attribute. </h:p></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="He"/>
                <xsd:enumeration value="Hf"/>
                <xsd:enumeration value="Hg"/>
                <xsd:enumeration value="Ho"/>
                <xsd:enumeration value="Hs"/>
                <xsd:enumeration value="I"/>
                <xsd:enumeration value="In"/>
                <xsd:enumeration value="Ir"/>
                <xsd:enumeration value="K"/>
                <xsd:enumeration value="Kr"/>
                <xsd:enumeration value="La"/>
                <xsd:enumeration value="Li"/>
                <xsd:enumeration value="Lr"/>
                <xsd:enumeration value="Lu"/>
                <xsd:enumeration value="Md"/>
                <xsd:enumeration value="Mg"/>
                <xsd:enumeration value="Mn"/>
                <xsd:enumeration value="Mo"/>
                <xsd:enumeration value="Mt"/>
                <xsd:enumeration value="N"/>
                <xsd:enumeration value="Na"/>
                <xsd:enumeration value="Nb"/>
                <xsd:enumeration value="Nd"/>
                <xsd:enumeration value="Ne"/>
                <xsd:enumeration value="Ni"/>
                <xsd:enumeration value="No"/>
                <xsd:enumeration value="Np"/>
                <xsd:enumeration value="O"/>
                <xsd:enumeration value="Os"/>
                <xsd:enumeration value="P"/>
                <xsd:enumeration value="Pa"/>
                <xsd:enumeration value="Pb"/>
                <xsd:enumeration value="Pd"/>
                <xsd:enumeration value="Pm"/>
                <xsd:enumeration value="Po"/>
                <xsd:enumeration value="Pr"/>
                <xsd:enumeration value="Pt"/>
                <xsd:enumeration value="Pu"/>
                <xsd:enumeration value="Ra"/>
                <xsd:enumeration value="Rb"/>
                <xsd:enumeration value="Re"/>
                <xsd:enumeration value="Rf"/>
                <xsd:enumeration value="Rh"/>
                <xsd:enumeration value="Rn"/>
                <xsd:enumeration value="Ru"/>
                <xsd:enumeration value="S"/>
                <xsd:enumeration value="Sb"/>
                <xsd:enumeration value="Sc"/>
                <xsd:enumeration value="Se"/>
                <xsd:enumeration value="Sg"/>
                <xsd:enumeration value="Si"/>
                <xsd:enumeration value="Sm"/>
                <xsd:enumeration value="Sn"/>
                <xsd:enumeration value="Sr"/>
                <xsd:enumeration value="Ta"/>
                <xsd:enumeration value="Tb"/>
                <xsd:enumeration value="Tc"/>
                <xsd:enumeration value="Te"/>
                <xsd:enumeration value="Th"/>
                <xsd:enumeration value="Ti"/>
                <xsd:enumeration value="Tl"/>
                <xsd:enumeration value="Tm"/>
                <xsd:enumeration value="U"/>
                <xsd:enumeration value="Uun"/>
                <xsd:enumeration value="Uuu"/>
                <xsd:enumeration value="Uub"/>
                <xsd:enumeration value="Uut"/>
                <xsd:enumeration value="Uuq"/>
                <xsd:enumeration value="Uup"/>
                <xsd:enumeration value="Uuh"/>
                <xsd:enumeration value="Uus"/>
                <xsd:enumeration value="Uuo"/>
                <xsd:enumeration value="V"/>
                <xsd:enumeration value="W"/>
                <xsd:enumeration value="Xe"/>
                <xsd:enumeration value="Y"/>
                <xsd:enumeration value="Yb"/>
                <xsd:enumeration value="Zn"/>
                <xsd:enumeration value="Zr"/>

                <xsd:enumeration value="Dummy"/>
                <xsd:enumeration value="Du">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">A point or object with no chemical semantics.</h:div>
                            <h:div class="description">
                                <h:p>Examples can be centroids, bond-midpoints, orienting "atoms" in small z-matrices. </h:p>
                                <h:p>Note "Dummy" has the same semantics but is now deprecated.</h:p></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>

                <xsd:enumeration value="R">
                    <xsd:annotation>
                        <xsd:documentation>

                            <h:div class="summary">A point at which an atom or group might be attached.</h:div>
                            <h:div class="description">
                                <h:p>Examples are abbreviated organic functional groups, Markush representations, polymers, unknown atoms, etc. Semantics may be determined by the <h:tt>role</h:tt> attribute on the atom. </h:p></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>

            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:pattern value="[A-Za-z]+:[A-Za-z][A-Za-z0-9\-]+"/>
            </xsd:restriction>
        </xsd:simpleType>
    </xsd:union>
</xsd:simpleType><xsd:simpleType name="errorBasisType" id="st.errorBasisType">
    <xsd:annotation>
        <xsd:documentation>
           <h:div class="summary">The basis of an error value.</h:div>
            <h:div class="description">Errors in values can be of several types and this simpleType
         provides a small controlled vocabulary.</h:div>

            <h:div class="example" href="scalar1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="observedRange"/>
                <xsd:enumeration value="observedStandardDeviation"/>
                <xsd:enumeration value="observedStandardError"/>
                <xsd:enumeration value="estimatedStandardDeviation"/>
                <xsd:enumeration value="estimatedStandardError"/>
            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="namespaceRefType"/>
        </xsd:simpleType>
    </xsd:union>
</xsd:simpleType><xsd:simpleType name="errorValueArrayType" id="st.errorValueArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of error estimate values.</h:div>
            <h:div class="description">An observed or calculated estimate of the error in the value of a numeric quantity. It should be ignored for dataTypes such as URL, date or string. The statistical basis of the errorValueType is not defined - it could be a range, an estimated standard deviation, an observed standard error, etc. This information can be added through _errorBasisType_.</h:div>
            <h:div class="example" href="scalar1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="errorValueType"/>
</xsd:simpleType><xsd:simpleType name="errorValueType" id="st.errorValueType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An estimate of the error in the value of a quantity.</h:div>
            <h:div class="description">An observed or calculated estimate of the error in the value of a numeric quantity. It should be ignored for dataTypes such as URL, date or string. The statistical basis of the errorValueType is not defined - it could be a range, an estimated standard deviation, an observed standard error, etc. This information can be added through _errorBasisType_.</h:div>
            <h:div class="example" href="scalar1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:double"/>
</xsd:simpleType><xsd:simpleType name="floatArrayType" id="st.floatArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">OBSOLETE An array of floats.</h:div>
            <h:div class="description">An array of floats or other real numbers. 
            Not used in STM Schema, but re-used by CML and other languages.</h:div>
            <h:div class="example" href="floatArrayType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="xsd:double"/>
</xsd:simpleType><xsd:simpleType name="formalChargeArrayType" id="st.formalChargeArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of formalCharges.</h:div>
            <h:div class="description">Used for electron-bookeeping. This has no relation to its calculated (fractional) charge or oxidation state.</h:div>
            <h:div class="example" href="formalChargeType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="formalChargeType"/>
</xsd:simpleType><xsd:simpleType name="formalChargeType" id="st.formalChargeType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The formal charge on an object.</h:div>
            <h:div class="description">Used for electron-bookeeping. This has no relation to its calculated (fractional) charge or oxidation state.</h:div>
            <h:div class="example" href="formalChargeType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:integer"/>
</xsd:simpleType><xsd:simpleType id="st.formatType" name="formatType">
        <xsd:annotation>
            <xsd:documentation>
                <h:div class="summary">Format of a spectrum.</h:div>
                <h:div class="description">The data structure of the spectrum. (Not the format of the data). This describes how the data structure is to be interpreted.</h:div>
            </xsd:documentation>
        </xsd:annotation>
            <xsd:union>
                <xsd:simpleType>
                    <xsd:restriction base="xsd:string">
                        <xsd:enumeration value="1D">
                            <xsd:annotation>
                                <xsd:documentation>
                                    <h:div class="summary">one dimensional spectru.</h:div>
                                    <h:div class="description">
Data are represented by two _array_s, one representing the independent variable (e.g. wavelength, mass number) and the other the measured dependent variable (absorption, intensity, etc.). This can normally be plotted directly with the independent variable as the x-axis. The order of the points is not necessarily significant and may be increasing or decreasing.</h:div>
                                </xsd:documentation>
                            </xsd:annotation>
                        </xsd:enumeration>
                        <xsd:enumeration value="2Dsymm">
                            <xsd:annotation>
                                <xsd:documentation>
                                    <h:div class="summary">Two dimensional spectru.</h:div>
                                    <h:div class="description">
Data are represented by a single symmetric _matrix_ with both axes identical (i.e. the same independent variable). A typical example is a "2D 1HNMR spectrum". The dependent variable is represented by the matrix elements. This can normally be plotted as a square symmentric about a diagonal.</h:div>
                                </xsd:documentation>
                            </xsd:annotation>
                        </xsd:enumeration>
                        <xsd:enumeration value="2Dasymm">
                            <xsd:annotation>
                                <xsd:documentation>
                                    <h:div class="summary">Two dimensional spectrum with different axe.</h:div>
                                    <h:div class="description">Data are represented by non-square _matrix_ with independent axes. A typical example is a "2D 1H 13C NMR spectrum". The dependent variable is represented by the matrix elements.                                                           .</h:div>
                                </xsd:documentation>
                            </xsd:annotation>
                        </xsd:enumeration>
                    </xsd:restriction>
                </xsd:simpleType>
                <xsd:simpleType>
                    <xsd:restriction base="namespaceRefType"/>
                </xsd:simpleType>
            </xsd:union>
        </xsd:simpleType><xsd:simpleType name="formulaType" id="st.formulaType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A concise representation for a molecular formula.</h:div>
            <h:div class="description">This MUST adhere to a whitespaced syntax so that it is trivially 
            machine-parsable. Each element is followed by its count (which may be decimal), 
            and the string is optionally ended by a formal charge (of form d or -d, i.e. no '+')
            NO brackets or other nesting is allowed.</h:div>
            <h:div class="example" href="formulaType1.xml"/>
            <h:div class="curation">2005-08-30: allowed decimal points</h:div>
        </xsd:documentation>
        <xsd:appinfo/>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
<!-- obsoleted
        <xsd:pattern value="\s*([A-Z][a-z]?\s+([1-9][0-9]*(\.[0-9]*)?\s*))+(\s+[-|+]?[0-9]+)?\s*"/>-->
<!-- failed to support charge
        <xsd:pattern value="\s*([A-Z][a-z]?\s+(([0-9]+(\.[0-9]*)?)|(\.[0-9]*))?\s*)+"/>-->
        <xsd:pattern value="\s*([A-Z][a-z]?\s+(([0-9]+(\.[0-9]*)?)|(\.[0-9]*))?\s*)+(\s+[-|+]?[0-9]+)?\s*"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType id="st.ftType" name="ftType">