1.1本指南涵盖了分析软件应用中质谱数据协议的实施。本协议的实施需要: 1.1.1规范 E2077年 ，其中包含完整的数据定义集。质谱数据协议不基于任何具体实施；它被设计为独立于任何特定的实现，因此实现可以随着技术的发展而变化。该协议分类实现，以加快其在实际使用中的接受。 1.1.2规范 E2077年 包含数据通信协议内容的完整描述，包括质谱测试大多数方面的分析信息类别和数据元素及其属性。 1.2分析信息类别是将标准化过程分解为更小、更易于管理的部分的一种实用便利。开发人员更容易建立共识，并基于较小的信息集生成工作系统，而不需要所有类别中包含的数百个数据元素的负担和复杂性。这些类别还帮助供应商和最终用户在其计算环境中使用指南。 1.3网络通用数据格式（NetCDF）数据交换系统是用于以独立于计算机架构和最终用户应用程序的方式在应用程序之间通信数据的容器。本质上，它是为数据交换设计的一种特殊类型的应用程序。 1.4质谱通用数据语言（CDL）模板是正在交换的质谱数据集的语言规范。通过使用NetCDF实用程序，该人类可读模板可用于生成分析应用程序中输入和输出数据所需的等效二进制文件和软件子程序调用。 ====意义和用途====== 通用编码准则 — NetCDF库作为源代码提供给开发人员。作为供应商应用程序的一部分，最终用户将收到编译后的二进制形式的库。 打算编写程序将其数据文件转换为质谱数据协议的开发人员应考虑使用NetCDF实用程序ncgen和ncdump。 开发人员创建NetCDF文件后，应使用ncdump程序生成数据文件的ASCII表示，并对其进行检查，以确保数据正确放入文件中。 为NetCDF库和实用程序生成文件 — 一般来说，编译很简单。make文件在从Unidata Corporation收到后进行了修改，因为它们不是第一次在PC上编译的。使Unidata发行版在DOS上运行所需的更改如下:( 1. )将文件MAKEFILE重命名为UNIX。MK，和( 2. )重命名MSOFT。MK到MAKEFILE，然后运行NMAKE。Unidata分发中的默认开关使用浮点协处理器和Microsoft Windows选项的开关。 该协议工具包包含一些在DOS上运行的Microsoft C V6.0的完整makefile示例。有关编译器和链接器选项的确切含义，请参阅Microsoft C V6.0编译器手册。 VMS和SunOS编译指令位于这些操作系统的目录中。 NetCDF库构建顺序 — NetCDF库必须按特定顺序构建。构建NetCDF目录的正确顺序是: UTIL XDR公司 SRC公司 NCDUMP公司 NCGEN公司 NCTEST测试 UTIL和XDR makefiles使用NMAKE和Microsoft C V6.0进行分布式工作。

1.1 This guide covers the implementation of the Mass Spectrometric Data Protocol in analytical software applications. Implementation of this protocol requires: 1.1.1 Specification E2077 , which contains the full set of data definitions. The mass spectrometric data protocol is not based upon any specific implementation; it is designed to be independent of any particular implementation so that implementations can change as technology evolves. The protocol is implemented in categories to speed its acceptance through actual use. 1.1.2 Specification E2077 contains a full description of the contents of the data communications protocol, including the analytical information categories with data elements and their attributes for most aspects of mass spectrometric tests. 1.2 The analytical information categories are a practical convenience for breaking down the standardization process into smaller, more manageable pieces. It is easier for developers to build consensus and produce working systems based on smaller information sets, without the burden and complexity of the hundreds of data elements contained in all the categories. The categories also assist vendors and end users in using the guide in their computing environments. 1.3 The network common data format (NetCDF) data interchange system is the container used to communicate data between applications in a way that is independent of both computer architectures and end-user applications. In essence, it is a special type of application designed for data interchange. 1.4 The common data language (CDL) template for mass spectrometry is a language specification of the mass spectrometry dataset being interchanged. With the use of the NetCDF utilities, this human-readable template can be used to generate an equivalent binary file and the software subroutine calls needed for input and output of data in analytical applications. ====== Significance And Use ====== General Coding Guidelines — The NetCDF libraries are supplied to developers as source code. End users receive the libraries in compiled binary form as part of a vendor's application. Developers setting out to write a program to convert their data files to the Mass Spectrometric Data Protocol should consider using the NetCDF utilities ncgen and ncdump. After developers create the NetCDF file they should use the ncdump program to generate the ASCII representation of the data file, and examine it to ensure the data are being correctly put into the file. Make Files for NetCDF Libraries and Utilities — In general the compilation is straightforward. The make files were modified after they were received from the Unidata Corporation, because they did not compile the first time on PCs. The changes needed to get the Unidata distribution to run on DOS are ( 1 ) rename the file MAKEFILE to UNIX.MK, and ( 2 ) rename MSOFT.MK to MAKEFILE, and then run NMAKE. The default switches in the Unidata distribution use the switches for the floating point coprocessor and Microsoft Windows options. The protocol kit contains some complete makefile examples for Microsoft C V6.0 running on DOS. The Microsoft C V6.0 compiler manual should be consulted for the exact meaning of the compiler and linker options. The VMS and SunOS compilation instructions are in directories for those operating systems. NetCDF Library Build Order — The NetCDF libraries must be built in a specific order. The correct order to build the NetCDF directories is: UTIL XDR SRC NCDUMP NCGEN NCTEST The UTIL and XDR makefiles work as distributed using NMAKE with Microsoft C V6.0.